Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 21684. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Nov-2015 ****************************************** %chk=H:\3rd Year Comp\repeat(d)_chair_optfreq_frozen.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- opt_chair_TS_guess_(C) ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.43958 0.03796 -1.5726 H 0.48815 1.10788 -1.63601 H 1.1143 -0.48651 -2.22355 C -0.72441 -0.57171 -1.14689 H -0.81856 -1.63497 -1.28226 C -1.60711 0.0559 -0.28964 H -1.67162 1.12688 -0.28252 H -2.49405 -0.45441 0.03735 C -0.43958 -0.03796 1.5726 H -0.48815 -1.10788 1.63601 H -1.1143 0.48651 2.22355 C 0.72441 0.57171 1.14689 H 0.81856 1.63497 1.28226 C 1.60711 -0.0559 0.28964 H 1.67162 -1.12688 0.28252 H 2.49405 0.45441 -0.03735 Add virtual bond connecting atoms C9 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. The following ModRedundant input section has been read: B 6 9 D B 1 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 estimate D2E/DX2 ! ! R2 R(1,3) 1.0743 estimate D2E/DX2 ! ! R3 R(1,4) 1.3812 estimate D2E/DX2 ! ! R4 R(1,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.076 estimate D2E/DX2 ! ! R6 R(4,6) 1.3813 estimate D2E/DX2 ! ! R7 R(6,7) 1.0729 estimate D2E/DX2 ! ! R8 R(6,8) 1.0743 estimate D2E/DX2 ! ! R9 R(6,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0729 estimate D2E/DX2 ! ! R11 R(9,11) 1.0743 estimate D2E/DX2 ! ! R12 R(9,12) 1.3812 estimate D2E/DX2 ! ! R13 R(12,13) 1.076 estimate D2E/DX2 ! ! R14 R(12,14) 1.3813 estimate D2E/DX2 ! ! R15 R(14,15) 1.0729 estimate D2E/DX2 ! ! R16 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.9999 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.7707 estimate D2E/DX2 ! ! A3 A(2,1,14) 93.9308 estimate D2E/DX2 ! ! A4 A(3,1,4) 120.0369 estimate D2E/DX2 ! ! A5 A(3,1,14) 99.1358 estimate D2E/DX2 ! ! A6 A(4,1,14) 99.6426 estimate D2E/DX2 ! ! A7 A(1,4,5) 118.1083 estimate D2E/DX2 ! ! A8 A(1,4,6) 121.9557 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.1102 estimate D2E/DX2 ! ! A10 A(4,6,7) 119.7412 estimate D2E/DX2 ! ! A11 A(4,6,8) 120.0458 estimate D2E/DX2 ! ! A12 A(4,6,9) 99.6028 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.993 estimate D2E/DX2 ! ! A14 A(7,6,9) 93.9493 estimate D2E/DX2 ! ! A15 A(8,6,9) 99.2203 estimate D2E/DX2 ! ! A16 A(6,9,10) 93.9308 estimate D2E/DX2 ! ! A17 A(6,9,11) 99.1358 estimate D2E/DX2 ! ! A18 A(6,9,12) 99.6426 estimate D2E/DX2 ! ! A19 A(10,9,11) 114.9999 estimate D2E/DX2 ! ! A20 A(10,9,12) 119.7707 estimate D2E/DX2 ! ! A21 A(11,9,12) 120.0369 estimate D2E/DX2 ! ! A22 A(9,12,13) 118.1083 estimate D2E/DX2 ! ! A23 A(9,12,14) 121.9557 estimate D2E/DX2 ! ! A24 A(13,12,14) 118.1102 estimate D2E/DX2 ! ! A25 A(1,14,12) 99.6028 estimate D2E/DX2 ! ! A26 A(1,14,15) 93.9493 estimate D2E/DX2 ! ! A27 A(1,14,16) 99.2203 estimate D2E/DX2 ! ! A28 A(12,14,15) 119.7412 estimate D2E/DX2 ! ! A29 A(12,14,16) 120.0458 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.993 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 167.6883 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -27.9953 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 14.4159 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 178.7323 estimate D2E/DX2 ! ! D5 D(14,1,4,5) -92.0994 estimate D2E/DX2 ! ! D6 D(14,1,4,6) 72.217 estimate D2E/DX2 ! ! D7 D(2,1,14,12) 66.0735 estimate D2E/DX2 ! ! D8 D(2,1,14,15) -172.8615 estimate D2E/DX2 ! ! D9 D(2,1,14,16) -56.7408 estimate D2E/DX2 ! ! D10 D(3,1,14,12) -177.8158 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -56.7508 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 59.3699 estimate D2E/DX2 ! ! D13 D(4,1,14,12) -55.0248 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 66.0402 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -177.8391 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 28.0057 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -178.7904 estimate D2E/DX2 ! ! D18 D(1,4,6,9) -72.1959 estimate D2E/DX2 ! ! D19 D(5,4,6,7) -167.6781 estimate D2E/DX2 ! ! D20 D(5,4,6,8) -14.4743 estimate D2E/DX2 ! ! D21 D(5,4,6,9) 92.1202 estimate D2E/DX2 ! ! D22 D(4,6,9,10) -66.0735 estimate D2E/DX2 ! ! D23 D(4,6,9,11) 177.8158 estimate D2E/DX2 ! ! D24 D(4,6,9,12) 55.0248 estimate D2E/DX2 ! ! D25 D(7,6,9,10) 172.8615 estimate D2E/DX2 ! ! D26 D(7,6,9,11) 56.7508 estimate D2E/DX2 ! ! D27 D(7,6,9,12) -66.0402 estimate D2E/DX2 ! ! D28 D(8,6,9,10) 56.7408 estimate D2E/DX2 ! ! D29 D(8,6,9,11) -59.3699 estimate D2E/DX2 ! ! D30 D(8,6,9,12) 177.8391 estimate D2E/DX2 ! ! D31 D(6,9,12,13) 92.0994 estimate D2E/DX2 ! ! D32 D(6,9,12,14) -72.217 estimate D2E/DX2 ! ! D33 D(10,9,12,13) -167.6883 estimate D2E/DX2 ! ! D34 D(10,9,12,14) 27.9953 estimate D2E/DX2 ! ! D35 D(11,9,12,13) -14.4159 estimate D2E/DX2 ! ! D36 D(11,9,12,14) -178.7323 estimate D2E/DX2 ! ! D37 D(9,12,14,1) 72.1959 estimate D2E/DX2 ! ! D38 D(9,12,14,15) -28.0057 estimate D2E/DX2 ! ! D39 D(9,12,14,16) 178.7904 estimate D2E/DX2 ! ! D40 D(13,12,14,1) -92.1202 estimate D2E/DX2 ! ! D41 D(13,12,14,15) 167.6781 estimate D2E/DX2 ! ! D42 D(13,12,14,16) 14.4743 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439583 0.037961 -1.572603 2 1 0 0.488148 1.107883 -1.636011 3 1 0 1.114299 -0.486507 -2.223547 4 6 0 -0.724413 -0.571707 -1.146889 5 1 0 -0.818561 -1.634967 -1.282260 6 6 0 -1.607110 0.055904 -0.289644 7 1 0 -1.671619 1.126878 -0.282518 8 1 0 -2.494054 -0.454408 0.037355 9 6 0 -0.439583 -0.037961 1.572603 10 1 0 -0.488148 -1.107883 1.636011 11 1 0 -1.114299 0.486507 2.223547 12 6 0 0.724413 0.571707 1.146889 13 1 0 0.818561 1.634967 1.282260 14 6 0 1.607110 -0.055904 0.289644 15 1 0 1.671619 -1.126878 0.282518 16 1 0 2.494054 0.454408 -0.037355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072899 0.000000 3 H 1.074260 1.810895 0.000000 4 C 1.381236 2.128513 2.132442 0.000000 5 H 2.113270 3.058734 2.437401 1.075970 0.000000 6 C 2.415628 2.703603 3.382344 1.381274 2.113325 7 H 2.703190 2.548902 3.759248 2.128269 3.058592 8 H 3.382398 3.759579 4.258276 2.132562 2.437700 9 C 3.266653 3.531126 4.126318 2.785974 3.293068 10 H 3.531126 4.070491 4.224941 2.843912 2.983839 11 H 4.126318 4.224941 5.068534 3.554105 4.108381 12 C 2.785974 2.843912 3.554105 2.944131 3.626423 13 H 3.293068 2.983839 4.108381 3.626423 4.466475 14 C 2.199976 2.512891 2.597000 2.786697 3.293661 15 H 2.513213 3.174195 2.645948 2.844712 2.984573 16 H 2.598320 2.646958 2.751087 3.555630 4.109585 6 7 8 9 10 6 C 0.000000 7 H 1.072940 0.000000 8 H 1.074251 1.810851 0.000000 9 C 2.199976 2.513213 2.598320 0.000000 10 H 2.512891 3.174195 2.646958 1.072899 0.000000 11 H 2.597000 2.645948 2.751087 1.074260 1.810895 12 C 2.786697 2.844712 3.555630 1.381236 2.128513 13 H 3.293661 2.984573 4.109585 2.113270 3.058734 14 C 3.267918 3.532196 4.128196 2.415628 2.703603 15 H 3.532196 4.071354 4.226719 2.703190 2.548902 16 H 4.128196 4.226719 5.070773 3.382398 3.759579 11 12 13 14 15 11 H 0.000000 12 C 2.132442 0.000000 13 H 2.437401 1.075970 0.000000 14 C 3.382344 1.381274 2.113325 0.000000 15 H 3.759248 2.128269 3.058592 1.072940 0.000000 16 H 4.258276 2.132562 2.437700 1.074251 1.810851 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439583 0.037961 -1.572603 2 1 0 0.488148 1.107883 -1.636011 3 1 0 1.114299 -0.486507 -2.223547 4 6 0 -0.724413 -0.571707 -1.146889 5 1 0 -0.818561 -1.634967 -1.282260 6 6 0 -1.607110 0.055904 -0.289644 7 1 0 -1.671619 1.126878 -0.282518 8 1 0 -2.494054 -0.454408 0.037355 9 6 0 -0.439583 -0.037961 1.572603 10 1 0 -0.488148 -1.107883 1.636011 11 1 0 -1.114299 0.486507 2.223547 12 6 0 0.724413 0.571707 1.146889 13 1 0 0.818561 1.634967 1.282260 14 6 0 1.607110 -0.055904 0.289644 15 1 0 1.671619 -1.126878 0.282518 16 1 0 2.494054 0.454408 -0.037355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5624278 3.6642628 2.3306273 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7340337217 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.75D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615185971 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17052 -11.16986 -11.16960 -11.16936 -11.15287 Alpha occ. eigenvalues -- -11.15285 -1.08962 -1.03949 -0.94004 -0.87943 Alpha occ. eigenvalues -- -0.75808 -0.74724 -0.65315 -0.63692 -0.60332 Alpha occ. eigenvalues -- -0.57882 -0.52960 -0.51242 -0.50421 -0.49624 Alpha occ. eigenvalues -- -0.47977 -0.30272 -0.30060 Alpha virt. eigenvalues -- 0.15810 0.16896 0.28183 0.28806 0.31321 Alpha virt. eigenvalues -- 0.31963 0.32714 0.32981 0.37701 0.38173 Alpha virt. eigenvalues -- 0.38743 0.38753 0.41747 0.53954 0.53998 Alpha virt. eigenvalues -- 0.58244 0.58627 0.87543 0.88084 0.88563 Alpha virt. eigenvalues -- 0.93206 0.98202 0.99650 1.06227 1.07159 Alpha virt. eigenvalues -- 1.07236 1.08356 1.11645 1.13228 1.18322 Alpha virt. eigenvalues -- 1.24310 1.30018 1.30324 1.31638 1.33880 Alpha virt. eigenvalues -- 1.34736 1.38114 1.40396 1.41085 1.43303 Alpha virt. eigenvalues -- 1.46201 1.51078 1.60771 1.64799 1.65639 Alpha virt. eigenvalues -- 1.75770 1.86354 1.97293 2.23399 2.26172 Alpha virt. eigenvalues -- 2.66269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304175 0.397126 0.389718 0.441364 -0.040885 -0.106117 2 H 0.397126 0.469720 -0.023616 -0.051673 0.002195 0.000583 3 H 0.389718 -0.023616 0.470930 -0.046113 -0.002139 0.003068 4 C 0.441364 -0.051673 -0.046113 5.272918 0.405887 0.441244 5 H -0.040885 0.002195 -0.002139 0.405887 0.464182 -0.040885 6 C -0.106117 0.000583 0.003068 0.441244 -0.040885 5.304163 7 H 0.000582 0.001817 -0.000016 -0.051723 0.002197 0.397110 8 H 0.003066 -0.000016 -0.000058 -0.046086 -0.002138 0.389714 9 C -0.016885 0.000323 0.000124 -0.036371 0.000131 0.096401 10 H 0.000323 0.000002 -0.000005 -0.003749 0.000266 -0.011847 11 H 0.000124 -0.000005 0.000000 0.000512 -0.000007 -0.006585 12 C -0.036371 -0.003749 0.000512 -0.038508 0.000026 -0.036280 13 H 0.000131 0.000266 -0.000007 0.000026 0.000003 0.000132 14 C 0.096401 -0.011847 -0.006585 -0.036280 0.000132 -0.016822 15 H -0.011843 0.000523 -0.000246 -0.003736 0.000266 0.000322 16 H -0.006562 -0.000244 -0.000047 0.000510 -0.000007 0.000123 7 8 9 10 11 12 1 C 0.000582 0.003066 -0.016885 0.000323 0.000124 -0.036371 2 H 0.001817 -0.000016 0.000323 0.000002 -0.000005 -0.003749 3 H -0.000016 -0.000058 0.000124 -0.000005 0.000000 0.000512 4 C -0.051723 -0.046086 -0.036371 -0.003749 0.000512 -0.038508 5 H 0.002197 -0.002138 0.000131 0.000266 -0.000007 0.000026 6 C 0.397110 0.389714 0.096401 -0.011847 -0.006585 -0.036280 7 H 0.469800 -0.023628 -0.011843 0.000523 -0.000246 -0.003736 8 H -0.023628 0.470924 -0.006562 -0.000244 -0.000047 0.000510 9 C -0.011843 -0.006562 5.304175 0.397126 0.389718 0.441364 10 H 0.000523 -0.000244 0.397126 0.469720 -0.023616 -0.051673 11 H -0.000246 -0.000047 0.389718 -0.023616 0.470930 -0.046113 12 C -0.003736 0.000510 0.441364 -0.051673 -0.046113 5.272918 13 H 0.000266 -0.000007 -0.040885 0.002195 -0.002139 0.405887 14 C 0.000322 0.000123 -0.106117 0.000583 0.003068 0.441244 15 H 0.000002 -0.000005 0.000582 0.001817 -0.000016 -0.051723 16 H -0.000005 0.000000 0.003066 -0.000016 -0.000058 -0.046086 13 14 15 16 1 C 0.000131 0.096401 -0.011843 -0.006562 2 H 0.000266 -0.011847 0.000523 -0.000244 3 H -0.000007 -0.006585 -0.000246 -0.000047 4 C 0.000026 -0.036280 -0.003736 0.000510 5 H 0.000003 0.000132 0.000266 -0.000007 6 C 0.000132 -0.016822 0.000322 0.000123 7 H 0.000266 0.000322 0.000002 -0.000005 8 H -0.000007 0.000123 -0.000005 0.000000 9 C -0.040885 -0.106117 0.000582 0.003066 10 H 0.002195 0.000583 0.001817 -0.000016 11 H -0.002139 0.003068 -0.000016 -0.000058 12 C 0.405887 0.441244 -0.051723 -0.046086 13 H 0.464182 -0.040885 0.002197 -0.002138 14 C -0.040885 5.304163 0.397110 0.389714 15 H 0.002197 0.397110 0.469800 -0.023628 16 H -0.002138 0.389714 -0.023628 0.470924 Mulliken charges: 1 1 C -0.414347 2 H 0.218597 3 H 0.214483 4 C -0.248221 5 H 0.210777 6 C -0.414323 7 H 0.218579 8 H 0.214455 9 C -0.414347 10 H 0.218597 11 H 0.214483 12 C -0.248221 13 H 0.210777 14 C -0.414323 15 H 0.218579 16 H 0.214455 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018732 4 C -0.037444 6 C 0.018712 9 C 0.018732 12 C -0.037444 14 C 0.018712 Electronic spatial extent (au): = 594.5699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0964 YY= -36.1644 ZZ= -41.9449 XY= 0.2080 XZ= -3.9539 YZ= 0.3397 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6389 YY= 2.5708 ZZ= -3.2097 XY= 0.2080 XZ= -3.9539 YZ= 0.3397 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -334.8451 YYYY= -95.6218 ZZZZ= -390.5216 XXXY= -9.0014 XXXZ= -24.5598 YYYX= -12.3201 YYYZ= -21.2030 ZZZX= -33.8076 ZZZY= -20.0391 XXYY= -71.2988 XXZZ= -125.8498 YYZZ= -74.5460 XXYZ= -7.0454 YYXZ= -3.6492 ZZXY= -6.7492 N-N= 2.277340337217D+02 E-N=-9.937416936738D+02 KE= 2.311167236939D+02 Symmetry AG KE= 1.142074653002D+02 Symmetry AU KE= 1.169092583937D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006115621 -0.000546656 0.009500515 2 1 0.000002900 0.000005200 0.000007158 3 1 -0.000012358 0.000008129 -0.000015533 4 6 -0.000019135 -0.000004226 -0.000018419 5 1 -0.000011133 -0.000007273 -0.000017976 6 6 0.005978459 -0.000450875 0.009493684 7 1 0.000004742 -0.000011388 0.000051625 8 1 0.000032712 -0.000028576 0.000054950 9 6 -0.006115621 0.000546656 -0.009500515 10 1 -0.000002900 -0.000005200 -0.000007158 11 1 0.000012358 -0.000008129 0.000015533 12 6 0.000019135 0.000004226 0.000018419 13 1 0.000011133 0.000007273 0.000017976 14 6 -0.005978459 0.000450875 -0.009493684 15 1 -0.000004742 0.000011388 -0.000051625 16 1 -0.000032712 0.000028576 -0.000054950 ------------------------------------------------------------------- Cartesian Forces: Max 0.009500515 RMS 0.003253487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011295967 RMS 0.001703159 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071899 RMS(Int)= 0.00014022 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440203 0.037904 -1.571540 2 1 0 0.488811 1.107825 -1.634917 3 1 0 1.115109 -0.486598 -2.222260 4 6 0 -0.724048 -0.571675 -1.146367 5 1 0 -0.818181 -1.634928 -1.281804 6 6 0 -1.607091 0.056003 -0.289542 7 1 0 -1.671559 1.126980 -0.282387 8 1 0 -2.494178 -0.454258 0.037148 9 6 0 -0.439667 -0.038060 1.572543 10 1 0 -0.488241 -1.107984 1.635901 11 1 0 -1.114169 0.486357 2.223750 12 6 0 0.724101 0.571675 1.146334 13 1 0 0.818315 1.634927 1.281720 14 6 0 1.606424 -0.055846 0.288622 15 1 0 1.670923 -1.126821 0.281445 16 1 0 2.493249 0.454499 -0.038645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072899 0.000000 3 H 1.074260 1.810913 0.000000 4 C 1.381246 2.128480 2.132435 0.000000 5 H 2.113254 3.058694 2.437360 1.075970 0.000000 6 C 2.415629 2.703547 3.382334 1.381265 2.113341 7 H 2.703247 2.548902 3.759290 2.128302 3.058632 8 H 3.382409 3.759537 4.258276 2.132569 2.437741 9 C 3.265763 3.530287 4.125414 2.785335 3.292501 10 H 3.530262 4.069729 4.224009 2.843281 2.983209 11 H 4.125701 4.224344 5.067871 3.553775 4.108086 12 C 2.784305 2.842214 3.552499 2.942935 3.625408 13 H 3.291587 2.982144 4.106925 3.625408 4.465616 14 C 2.197513 2.510616 2.594507 2.785027 3.292180 15 H 2.510938 3.172298 2.643360 2.843013 2.982878 16 H 2.595827 2.644370 2.748292 3.554024 4.108128 6 7 8 9 10 6 C 0.000000 7 H 1.072940 0.000000 8 H 1.074251 1.810833 0.000000 9 C 2.199793 2.513094 2.598398 0.000000 10 H 2.512772 3.174135 2.647102 1.072899 0.000000 11 H 2.597078 2.646092 2.751438 1.074260 1.810876 12 C 2.786058 2.844081 3.555299 1.381227 2.128545 13 H 3.293093 2.983943 4.109289 2.113287 3.058773 14 C 3.267027 3.531331 4.127578 2.415628 2.703660 15 H 3.531357 4.070591 4.226120 2.703133 2.548901 16 H 4.127292 4.225786 5.070109 3.382387 3.759620 11 12 13 14 15 11 H 0.000000 12 C 2.132450 0.000000 13 H 2.437443 1.075970 0.000000 14 C 3.382355 1.381284 2.113308 0.000000 15 H 3.759206 2.128237 3.058552 1.072940 0.000000 16 H 4.258275 2.132555 2.437658 1.074251 1.810870 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CI [X(C6H10)] New FWG=C01 [X(C6H10)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.065839 -1.210220 -0.253640 2 1 0 -0.890683 -1.276562 -1.310063 3 1 0 -1.350626 -2.132356 0.218163 4 6 0 -1.439491 -0.003546 0.305075 5 1 0 -1.802270 -0.004678 1.318040 6 6 0 -1.073445 1.205396 -0.253820 7 1 0 -0.898926 1.272327 -1.310353 8 1 0 -1.364532 2.125898 0.217307 9 6 0 1.066923 1.210281 0.254008 10 1 0 0.891768 1.276584 1.310434 11 1 0 1.352310 2.132333 -0.217593 12 6 0 1.439491 0.003463 -0.305075 13 1 0 1.802271 0.004499 -1.318041 14 6 0 1.072361 -1.205341 0.253452 15 1 0 0.897841 -1.272310 1.309982 16 1 0 1.362847 -2.125929 -0.217877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5624932 3.6676922 2.3319973 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7734277892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd Year Comp\repeat(d)_chair_optfreq_frozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.651365 0.581581 -0.282367 0.397186 Ang= 98.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615242257 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006317651 -0.000450770 0.009579832 2 1 -0.000032112 0.000007466 -0.000071470 3 1 -0.000035721 0.000019368 -0.000055189 4 6 -0.000324328 -0.000021506 0.000017739 5 1 -0.000016413 -0.000008268 -0.000011169 6 6 0.005996617 -0.000530343 0.009259675 7 1 0.000016428 -0.000014652 0.000062639 8 1 0.000042241 -0.000037773 0.000070304 9 6 -0.005896089 0.000624072 -0.009415439 10 1 -0.000007676 -0.000001992 -0.000022503 11 1 0.000002780 0.000001033 0.000000132 12 6 -0.000146084 0.000025624 0.000277434 13 1 0.000002705 0.000008391 0.000019723 14 6 -0.005963172 0.000353091 -0.009709073 15 1 0.000050676 0.000008958 0.000014125 16 1 -0.000007506 0.000017302 -0.000016759 ------------------------------------------------------------------- Cartesian Forces: Max 0.009709073 RMS 0.003252751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011218053 RMS 0.001685572 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071899 RMS(Int)= 0.00014022 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439667 0.038060 -1.572543 2 1 0 0.488241 1.107984 -1.635901 3 1 0 1.114169 -0.486357 -2.223750 4 6 0 -0.724101 -0.571675 -1.146334 5 1 0 -0.818315 -1.634927 -1.281720 6 6 0 -1.606424 0.055846 -0.288622 7 1 0 -1.670923 1.126821 -0.281445 8 1 0 -2.493249 -0.454499 0.038645 9 6 0 -0.440203 -0.037904 1.571540 10 1 0 -0.488811 -1.107825 1.634917 11 1 0 -1.115109 0.486598 2.222260 12 6 0 0.724048 0.571675 1.146367 13 1 0 0.818181 1.634928 1.281804 14 6 0 1.607091 -0.056003 0.289542 15 1 0 1.671559 -1.126980 0.282387 16 1 0 2.494178 0.454258 -0.037148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072899 0.000000 3 H 1.074260 1.810876 0.000000 4 C 1.381227 2.128545 2.132450 0.000000 5 H 2.113287 3.058773 2.437443 1.075970 0.000000 6 C 2.415628 2.703660 3.382355 1.381284 2.113308 7 H 2.703133 2.548901 3.759206 2.128237 3.058552 8 H 3.382387 3.759620 4.258275 2.132555 2.437658 9 C 3.265763 3.530262 4.125701 2.784305 3.291587 10 H 3.530287 4.069729 4.224344 2.842214 2.982144 11 H 4.125414 4.224009 5.067871 3.552499 4.106925 12 C 2.785335 2.843281 3.553775 2.942935 3.625408 13 H 3.292501 2.983209 4.108086 3.625408 4.465616 14 C 2.199793 2.512772 2.597078 2.786058 3.293093 15 H 2.513094 3.174135 2.646092 2.844081 2.983943 16 H 2.598398 2.647102 2.751438 3.555299 4.109289 6 7 8 9 10 6 C 0.000000 7 H 1.072940 0.000000 8 H 1.074251 1.810870 0.000000 9 C 2.197513 2.510938 2.595827 0.000000 10 H 2.510616 3.172298 2.644370 1.072899 0.000000 11 H 2.594507 2.643360 2.748292 1.074260 1.810913 12 C 2.785027 2.843013 3.554024 1.381246 2.128480 13 H 3.292180 2.982878 4.108128 2.113254 3.058694 14 C 3.267027 3.531357 4.127292 2.415629 2.703547 15 H 3.531331 4.070591 4.225786 2.703247 2.548902 16 H 4.127578 4.226120 5.070109 3.382409 3.759537 11 12 13 14 15 11 H 0.000000 12 C 2.132435 0.000000 13 H 2.437360 1.075970 0.000000 14 C 3.382334 1.381265 2.113341 0.000000 15 H 3.759290 2.128302 3.058632 1.072940 0.000000 16 H 4.258276 2.132569 2.437741 1.074251 1.810833 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066923 -1.210281 -0.254008 2 1 0 -0.891768 -1.276584 -1.310434 3 1 0 -1.352310 -2.132333 0.217593 4 6 0 -1.439491 -0.003463 0.305075 5 1 0 -1.802271 -0.004499 1.318041 6 6 0 -1.072361 1.205341 -0.253452 7 1 0 -0.897841 1.272310 -1.309982 8 1 0 -1.362847 2.125929 0.217877 9 6 0 1.065839 1.210220 0.253640 10 1 0 0.890683 1.276562 1.310063 11 1 0 1.350626 2.132356 -0.218163 12 6 0 1.439491 0.003546 -0.305075 13 1 0 1.802270 0.004678 -1.318040 14 6 0 1.073445 -1.205396 0.253820 15 1 0 0.898926 -1.272327 1.310353 16 1 0 1.364532 -2.125898 -0.217307 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5624932 3.6676922 2.3319973 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7734277892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd Year Comp\repeat(d)_chair_optfreq_frozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615242257 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005896084 -0.000624075 0.009415443 2 1 0.000007675 0.000001993 0.000022499 3 1 -0.000002777 -0.000001033 -0.000000133 4 6 0.000146081 -0.000025627 -0.000277434 5 1 -0.000002706 -0.000008386 -0.000019722 6 6 0.005963177 -0.000353093 0.009709064 7 1 -0.000050676 -0.000008956 -0.000014122 8 1 0.000007502 -0.000017302 0.000016759 9 6 -0.006317640 0.000450773 -0.009579831 10 1 0.000032108 -0.000007467 0.000071468 11 1 0.000035720 -0.000019369 0.000055191 12 6 0.000324325 0.000021510 -0.000017737 13 1 0.000016412 0.000008264 0.000011169 14 6 -0.005996621 0.000530345 -0.009259672 15 1 -0.000016425 0.000014652 -0.000062637 16 1 -0.000042239 0.000037773 -0.000070306 ------------------------------------------------------------------- Cartesian Forces: Max 0.009709064 RMS 0.003252750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011218048 RMS 0.001685572 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04996 0.00791 0.01524 0.01791 0.02378 Eigenvalues --- 0.02415 0.03568 0.04672 0.06020 0.06106 Eigenvalues --- 0.06216 0.06348 0.06739 0.07184 0.07293 Eigenvalues --- 0.07920 0.07990 0.07994 0.08307 0.08367 Eigenvalues --- 0.08961 0.09375 0.11170 0.13941 0.15171 Eigenvalues --- 0.15473 0.16909 0.22055 0.36486 0.36486 Eigenvalues --- 0.36697 0.36697 0.36698 0.36698 0.36861 Eigenvalues --- 0.36862 0.36866 0.36867 0.44559 0.48163 Eigenvalues --- 0.48873 0.48892 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A6 A12 1 0.62216 -0.60969 0.11285 0.11281 -0.11107 A18 R3 R14 R12 R6 1 -0.11105 0.09014 0.09013 -0.08972 -0.08971 RFO step: Lambda0=3.982424220D-07 Lambda=-6.93016842D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.03288260 RMS(Int)= 0.00120504 Iteration 2 RMS(Cart)= 0.00160314 RMS(Int)= 0.00018756 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00018756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02748 0.00000 0.00000 0.00015 0.00015 2.02763 R2 2.03006 0.00000 0.00000 0.00056 0.00056 2.03062 R3 2.61016 0.00005 0.00000 0.00209 0.00209 2.61225 R4 4.15735 -0.01130 0.00000 -0.21009 -0.21009 3.94726 R5 2.03329 0.00001 0.00000 0.00015 0.00015 2.03344 R6 2.61023 0.00008 0.00000 0.00341 0.00341 2.61364 R7 2.02756 -0.00001 0.00000 0.00017 0.00017 2.02773 R8 2.03004 0.00000 0.00000 0.00059 0.00059 2.03063 R9 4.15735 -0.01130 0.00000 -0.20443 -0.20444 3.95291 R10 2.02748 0.00000 0.00000 0.00020 0.00020 2.02768 R11 2.03006 0.00000 0.00000 0.00058 0.00058 2.03064 R12 2.61016 0.00005 0.00000 0.00338 0.00337 2.61353 R13 2.03329 0.00001 0.00000 0.00015 0.00015 2.03344 R14 2.61023 0.00008 0.00000 0.00213 0.00213 2.61236 R15 2.02756 -0.00001 0.00000 0.00012 0.00012 2.02768 R16 2.03004 0.00000 0.00000 0.00057 0.00057 2.03061 A1 2.00713 0.00000 0.00000 -0.00628 -0.00656 2.00057 A2 2.09039 -0.00001 0.00000 -0.00570 -0.00627 2.08413 A3 1.63940 -0.00002 0.00000 0.01567 0.01568 1.65508 A4 2.09504 0.00001 0.00000 -0.00747 -0.00772 2.08732 A5 1.73025 0.00005 0.00000 0.00805 0.00799 1.73824 A6 1.73909 -0.00004 0.00000 0.01947 0.01969 1.75878 A7 2.06138 0.00000 0.00000 0.00269 0.00263 2.06401 A8 2.12853 0.00001 0.00000 -0.01474 -0.01532 2.11321 A9 2.06141 -0.00001 0.00000 0.00285 0.00279 2.06420 A10 2.08988 0.00002 0.00000 -0.00605 -0.00662 2.08325 A11 2.09519 0.00000 0.00000 -0.00734 -0.00758 2.08761 A12 1.73840 0.00006 0.00000 0.01895 0.01916 1.75755 A13 2.00701 0.00001 0.00000 -0.00647 -0.00678 2.00023 A14 1.63972 -0.00005 0.00000 0.01679 0.01681 1.65654 A15 1.73172 -0.00007 0.00000 0.00827 0.00822 1.73994 A16 1.63940 -0.00002 0.00000 0.01701 0.01703 1.65644 A17 1.73025 0.00005 0.00000 0.00898 0.00892 1.73917 A18 1.73909 -0.00004 0.00000 0.01853 0.01873 1.75782 A19 2.00713 0.00000 0.00000 -0.00653 -0.00685 2.00028 A20 2.09039 -0.00001 0.00000 -0.00630 -0.00687 2.08353 A21 2.09504 0.00001 0.00000 -0.00721 -0.00746 2.08758 A22 2.06138 0.00000 0.00000 0.00285 0.00279 2.06417 A23 2.12853 0.00001 0.00000 -0.01474 -0.01532 2.11321 A24 2.06141 -0.00001 0.00000 0.00269 0.00263 2.06404 A25 1.73840 0.00006 0.00000 0.01989 0.02011 1.75851 A26 1.63972 -0.00005 0.00000 0.01545 0.01546 1.65519 A27 1.73172 -0.00007 0.00000 0.00735 0.00729 1.73902 A28 2.08988 0.00002 0.00000 -0.00545 -0.00602 2.08386 A29 2.09519 0.00000 0.00000 -0.00760 -0.00784 2.08736 A30 2.00701 0.00001 0.00000 -0.00623 -0.00650 2.00051 D1 2.92671 0.00000 0.00000 -0.02218 -0.02212 2.90459 D2 -0.48861 0.00000 0.00000 -0.06029 -0.06014 -0.54875 D3 0.25161 0.00000 0.00000 0.02655 0.02647 0.27808 D4 3.11947 -0.00001 0.00000 -0.01156 -0.01155 3.10792 D5 -1.60744 -0.00004 0.00000 0.00672 0.00673 -1.60071 D6 1.26042 -0.00005 0.00000 -0.03139 -0.03129 1.22913 D7 1.15320 -0.00001 0.00000 -0.00267 -0.00253 1.15067 D8 -3.01700 0.00001 0.00000 -0.00098 -0.00082 -3.01783 D9 -0.99031 0.00000 0.00000 -0.00289 -0.00284 -0.99316 D10 -3.10347 -0.00001 0.00000 -0.00451 -0.00448 -3.10795 D11 -0.99049 0.00001 0.00000 -0.00282 -0.00277 -0.99326 D12 1.03620 0.00000 0.00000 -0.00473 -0.00479 1.03141 D13 -0.96036 0.00001 0.00000 -0.00410 -0.00397 -0.96434 D14 1.15262 0.00003 0.00000 -0.00241 -0.00226 1.15036 D15 -3.10388 0.00002 0.00000 -0.00432 -0.00428 -3.10816 D16 0.48879 -0.00002 0.00000 0.06207 0.06191 0.55071 D17 -3.12048 0.00003 0.00000 0.01245 0.01244 -3.10804 D18 -1.26006 0.00000 0.00000 0.03227 0.03217 -1.22789 D19 -2.92654 -0.00002 0.00000 0.02393 0.02387 -2.90267 D20 -0.25262 0.00003 0.00000 -0.02569 -0.02561 -0.27823 D21 1.60780 -0.00001 0.00000 -0.00587 -0.00588 1.60192 D22 -1.15320 0.00001 0.00000 0.00131 0.00117 -1.15203 D23 3.10347 0.00001 0.00000 0.00299 0.00294 3.10641 D24 0.96036 -0.00001 0.00000 0.00229 0.00216 0.96252 D25 3.01700 -0.00001 0.00000 0.00006 -0.00007 3.01693 D26 0.99049 -0.00001 0.00000 0.00174 0.00169 0.99218 D27 -1.15262 -0.00003 0.00000 0.00104 0.00091 -1.15171 D28 0.99031 0.00000 0.00000 0.00180 0.00176 0.99207 D29 -1.03620 0.00000 0.00000 0.00348 0.00352 -1.03268 D30 3.10388 -0.00002 0.00000 0.00279 0.00274 3.10662 D31 1.60744 0.00004 0.00000 -0.00565 -0.00566 1.60178 D32 -1.26042 0.00005 0.00000 0.03249 0.03239 -1.22803 D33 -2.92671 0.00000 0.00000 0.02410 0.02403 -2.90268 D34 0.48861 0.00000 0.00000 0.06223 0.06208 0.55069 D35 -0.25161 0.00000 0.00000 -0.02607 -0.02599 -0.27760 D36 -3.11947 0.00001 0.00000 0.01206 0.01205 -3.10742 D37 1.26006 0.00000 0.00000 -0.03117 -0.03107 1.22899 D38 -0.48879 0.00002 0.00000 -0.06012 -0.05998 -0.54877 D39 3.12048 -0.00003 0.00000 -0.01195 -0.01193 3.10855 D40 -1.60780 0.00001 0.00000 0.00694 0.00695 -1.60085 D41 2.92654 0.00002 0.00000 -0.02201 -0.02196 2.90458 D42 0.25262 -0.00003 0.00000 0.02617 0.02609 0.27871 Item Value Threshold Converged? Maximum Force 0.011296 0.000450 NO RMS Force 0.001703 0.000300 NO Maximum Displacement 0.092874 0.001800 NO RMS Displacement 0.034363 0.001200 NO Predicted change in Energy=-3.484973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465754 0.037223 -1.523456 2 1 0 0.505803 1.106763 -1.599348 3 1 0 1.135985 -0.483786 -2.182256 4 6 0 -0.709342 -0.571460 -1.124043 5 1 0 -0.806009 -1.633934 -1.264370 6 6 0 -1.575069 0.054743 -0.245811 7 1 0 -1.648578 1.125227 -0.252986 8 1 0 -2.466877 -0.452818 0.073158 9 6 0 -0.465353 -0.036746 1.524994 10 1 0 -0.504737 -1.106197 1.602836 11 1 0 -1.134787 0.484824 2.184171 12 6 0 0.710102 0.571454 1.123565 13 1 0 0.807694 1.633919 1.263313 14 6 0 1.573853 -0.055212 0.244782 15 1 0 1.645896 -1.125778 0.250509 16 1 0 2.465663 0.451779 -0.075059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072976 0.000000 3 H 1.074558 1.807417 0.000000 4 C 1.382345 2.125776 2.129021 0.000000 5 H 2.115956 3.056874 2.436533 1.076051 0.000000 6 C 2.407830 2.696078 3.374855 1.383078 2.116730 7 H 2.695969 2.540549 3.750306 2.125947 3.057088 8 H 3.374854 3.750519 4.250701 2.129858 2.437724 9 C 3.188336 3.465872 4.062983 2.713457 3.232276 10 H 3.467415 4.021488 4.172084 2.786338 2.930895 11 H 4.063076 4.170535 5.016004 3.498717 4.060747 12 C 2.711426 2.782543 3.496192 2.893581 3.586720 13 H 3.229929 2.926407 4.057634 3.586720 4.435322 14 C 2.088802 2.427289 2.503181 2.711674 3.230115 15 H 2.427398 3.115448 2.567199 2.782770 2.926588 16 H 2.503867 2.567783 2.661504 3.496862 4.058139 6 7 8 9 10 6 C 0.000000 7 H 1.073029 0.000000 8 H 1.074561 1.807266 0.000000 9 C 2.091791 2.431341 2.507397 0.000000 10 H 2.431232 3.119568 2.572316 1.073003 0.000000 11 H 2.506717 2.571737 2.666461 1.074566 1.807280 12 C 2.713703 2.786562 3.499383 1.383021 2.126040 13 H 3.232462 2.931075 4.061250 2.116660 3.057121 14 C 3.188806 3.467748 4.063871 2.407830 2.696186 15 H 3.466205 4.021702 4.171238 2.695862 2.540550 16 H 4.063781 4.172789 5.016993 3.374861 3.750453 11 12 13 14 15 11 H 0.000000 12 C 2.129791 0.000000 13 H 2.437547 1.076051 0.000000 14 C 3.374849 1.382402 2.116027 0.000000 15 H 3.750371 2.125683 3.056841 1.073002 0.000000 16 H 4.250701 2.129088 2.436710 1.074553 1.807401 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.010187 -1.205194 -0.257442 2 1 0 -0.834641 -1.271108 -1.313906 3 1 0 -1.311140 -2.127379 0.204811 4 6 0 -1.417570 -0.002699 0.289296 5 1 0 -1.800280 -0.003951 1.294989 6 6 0 -1.015767 1.202629 -0.257187 7 1 0 -0.842505 1.269429 -1.314026 8 1 0 -1.321096 2.123310 0.205200 9 6 0 1.011768 1.205664 0.257287 10 1 0 0.838202 1.272054 1.314076 11 1 0 1.313563 2.127381 -0.205368 12 6 0 1.417571 0.001787 -0.289296 13 1 0 1.800284 0.001948 -1.294989 14 6 0 1.014185 -1.202165 0.257342 15 1 0 0.838941 -1.268496 1.313856 16 1 0 1.318677 -2.123317 -0.204641 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5958149 3.9016587 2.4281060 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6026614695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd Year Comp\repeat(d)_chair_optfreq_frozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000003 0.006533 0.000470 Ang= -0.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618534371 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005201894 0.000378433 0.004495882 2 1 -0.000358874 0.000260387 -0.001117506 3 1 0.000065204 0.000164785 -0.000719202 4 6 -0.002080435 -0.001293320 -0.001933647 5 1 0.000024134 0.000112648 0.000092609 6 6 0.002311122 0.000045257 0.005985129 7 1 -0.000717853 0.000245696 -0.000598087 8 1 -0.000585066 0.000096118 -0.000172808 9 6 -0.004509422 0.000006020 -0.004677066 10 1 0.000241463 -0.000254168 0.000916565 11 1 -0.000070695 -0.000107912 0.000642760 12 6 0.000902070 0.001303501 0.002672822 13 1 -0.000069750 -0.000112236 -0.000064048 14 6 -0.001851417 -0.000439887 -0.006525922 15 1 0.000847222 -0.000252080 0.000791480 16 1 0.000650404 -0.000153242 0.000211039 ------------------------------------------------------------------- Cartesian Forces: Max 0.006525922 RMS 0.002056698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003702974 RMS 0.000826547 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04979 0.00816 0.01447 0.01861 0.02389 Eigenvalues --- 0.02438 0.03563 0.04608 0.06029 0.06152 Eigenvalues --- 0.06266 0.06331 0.06899 0.07166 0.07305 Eigenvalues --- 0.07842 0.07999 0.08008 0.08430 0.08450 Eigenvalues --- 0.09092 0.09406 0.11327 0.14187 0.14967 Eigenvalues --- 0.15308 0.16922 0.22067 0.36486 0.36486 Eigenvalues --- 0.36697 0.36697 0.36698 0.36702 0.36862 Eigenvalues --- 0.36862 0.36867 0.36867 0.44425 0.48017 Eigenvalues --- 0.48873 0.49013 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A6 A12 1 0.62174 -0.61161 0.11263 0.11255 -0.11053 A18 R3 R14 R12 R6 1 -0.11047 0.09037 0.09036 -0.08971 -0.08971 RFO step: Lambda0=7.455132213D-09 Lambda=-1.60794228D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01989373 RMS(Int)= 0.00036688 Iteration 2 RMS(Cart)= 0.00026561 RMS(Int)= 0.00026284 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02763 0.00033 0.00000 0.00167 0.00167 2.02930 R2 2.03062 0.00040 0.00000 0.00237 0.00237 2.03299 R3 2.61225 0.00297 0.00000 0.01194 0.01194 2.62419 R4 3.94726 -0.00345 0.00000 -0.14468 -0.14468 3.80259 R5 2.03344 -0.00013 0.00000 -0.00053 -0.00053 2.03291 R6 2.61364 0.00216 0.00000 0.01072 0.01073 2.62436 R7 2.02773 0.00030 0.00000 0.00162 0.00162 2.02935 R8 2.03063 0.00039 0.00000 0.00232 0.00232 2.03295 R9 3.95291 -0.00370 0.00000 -0.14699 -0.14699 3.80592 R10 2.02768 0.00031 0.00000 0.00167 0.00167 2.02935 R11 2.03064 0.00039 0.00000 0.00232 0.00232 2.03295 R12 2.61353 0.00219 0.00000 0.01083 0.01083 2.62436 R13 2.03344 -0.00013 0.00000 -0.00053 -0.00053 2.03291 R14 2.61236 0.00294 0.00000 0.01184 0.01184 2.62420 R15 2.02768 0.00031 0.00000 0.00162 0.00162 2.02930 R16 2.03061 0.00040 0.00000 0.00238 0.00238 2.03299 A1 2.00057 -0.00027 0.00000 -0.01287 -0.01345 1.98711 A2 2.08413 -0.00027 0.00000 -0.00922 -0.01004 2.07409 A3 1.65508 0.00067 0.00000 0.02504 0.02512 1.68020 A4 2.08732 0.00010 0.00000 -0.00642 -0.00683 2.08049 A5 1.73824 0.00029 0.00000 0.01317 0.01314 1.75137 A6 1.75878 -0.00007 0.00000 0.01928 0.01940 1.77818 A7 2.06401 -0.00008 0.00000 -0.00132 -0.00140 2.06260 A8 2.11321 0.00017 0.00000 -0.00826 -0.00894 2.10428 A9 2.06420 -0.00014 0.00000 -0.00195 -0.00202 2.06217 A10 2.08325 -0.00017 0.00000 -0.00838 -0.00917 2.07408 A11 2.08761 0.00002 0.00000 -0.00698 -0.00737 2.08024 A12 1.75755 0.00014 0.00000 0.02001 0.02013 1.77768 A13 2.00023 -0.00022 0.00000 -0.01226 -0.01278 1.98744 A14 1.65654 0.00043 0.00000 0.02364 0.02370 1.68023 A15 1.73994 0.00017 0.00000 0.01182 0.01181 1.75175 A16 1.65644 0.00044 0.00000 0.02380 0.02386 1.68030 A17 1.73917 0.00023 0.00000 0.01259 0.01257 1.75174 A18 1.75782 0.00009 0.00000 0.01969 0.01981 1.77764 A19 2.00028 -0.00022 0.00000 -0.01233 -0.01287 1.98741 A20 2.08353 -0.00018 0.00000 -0.00862 -0.00942 2.07411 A21 2.08758 0.00003 0.00000 -0.00694 -0.00734 2.08024 A22 2.06417 -0.00014 0.00000 -0.00189 -0.00197 2.06220 A23 2.11321 0.00017 0.00000 -0.00826 -0.00894 2.10428 A24 2.06404 -0.00009 0.00000 -0.00138 -0.00146 2.06257 A25 1.75851 -0.00002 0.00000 0.01960 0.01971 1.77822 A26 1.65519 0.00066 0.00000 0.02488 0.02495 1.68014 A27 1.73902 0.00023 0.00000 0.01240 0.01237 1.75139 A28 2.08386 -0.00026 0.00000 -0.00898 -0.00980 2.07406 A29 2.08736 0.00010 0.00000 -0.00646 -0.00686 2.08049 A30 2.00051 -0.00027 0.00000 -0.01281 -0.01336 1.98715 D1 2.90459 -0.00054 0.00000 -0.03180 -0.03162 2.87297 D2 -0.54875 -0.00079 0.00000 -0.07393 -0.07369 -0.62244 D3 0.27808 0.00047 0.00000 0.03316 0.03302 0.31110 D4 3.10792 0.00022 0.00000 -0.00898 -0.00905 3.09887 D5 -1.60071 0.00013 0.00000 0.00699 0.00697 -1.59374 D6 1.22913 -0.00012 0.00000 -0.03514 -0.03510 1.19403 D7 1.15067 0.00014 0.00000 0.00724 0.00737 1.15804 D8 -3.01783 0.00004 0.00000 0.00889 0.00905 -3.00877 D9 -0.99316 -0.00004 0.00000 0.00362 0.00369 -0.98947 D10 -3.10795 0.00007 0.00000 0.00205 0.00209 -3.10586 D11 -0.99326 -0.00003 0.00000 0.00370 0.00377 -0.98949 D12 1.03141 -0.00011 0.00000 -0.00157 -0.00159 1.02982 D13 -0.96434 0.00025 0.00000 0.00585 0.00595 -0.95838 D14 1.15036 0.00016 0.00000 0.00750 0.00764 1.15799 D15 -3.10816 0.00007 0.00000 0.00224 0.00228 -3.10588 D16 0.55071 0.00069 0.00000 0.07227 0.07204 0.62274 D17 -3.10804 -0.00016 0.00000 0.00966 0.00972 -3.09832 D18 -1.22789 0.00015 0.00000 0.03447 0.03442 -1.19346 D19 -2.90267 0.00045 0.00000 0.03024 0.03009 -2.87258 D20 -0.27823 -0.00040 0.00000 -0.03237 -0.03223 -0.31046 D21 1.60192 -0.00009 0.00000 -0.00756 -0.00752 1.59440 D22 -1.15203 -0.00011 0.00000 -0.00655 -0.00668 -1.15870 D23 3.10641 -0.00002 0.00000 -0.00160 -0.00163 3.10478 D24 0.96252 -0.00016 0.00000 -0.00479 -0.00489 0.95763 D25 3.01693 -0.00007 0.00000 -0.00857 -0.00874 3.00819 D26 0.99218 0.00001 0.00000 -0.00362 -0.00369 0.98849 D27 -1.15171 -0.00012 0.00000 -0.00681 -0.00695 -1.15866 D28 0.99207 0.00002 0.00000 -0.00354 -0.00360 0.98847 D29 -1.03268 0.00011 0.00000 0.00142 0.00145 -1.03123 D30 3.10662 -0.00003 0.00000 -0.00178 -0.00181 3.10480 D31 1.60178 -0.00007 0.00000 -0.00740 -0.00737 1.59441 D32 -1.22803 0.00017 0.00000 0.03464 0.03459 -1.19344 D33 -2.90268 0.00045 0.00000 0.03033 0.03017 -2.87251 D34 0.55069 0.00069 0.00000 0.07237 0.07213 0.62282 D35 -0.27760 -0.00042 0.00000 -0.03295 -0.03281 -0.31041 D36 -3.10742 -0.00018 0.00000 0.00909 0.00916 -3.09826 D37 1.22899 -0.00010 0.00000 -0.03498 -0.03493 1.19406 D38 -0.54877 -0.00078 0.00000 -0.07383 -0.07359 -0.62236 D39 3.10855 0.00020 0.00000 -0.00955 -0.00961 3.09894 D40 -1.60085 0.00015 0.00000 0.00715 0.00712 -1.59373 D41 2.90458 -0.00054 0.00000 -0.03170 -0.03154 2.87304 D42 0.27871 0.00045 0.00000 0.03258 0.03244 0.31116 Item Value Threshold Converged? Maximum Force 0.003703 0.000450 NO RMS Force 0.000827 0.000300 NO Maximum Displacement 0.064093 0.001800 NO RMS Displacement 0.019866 0.001200 NO Predicted change in Energy=-8.679084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.488198 0.036041 -1.492363 2 1 0 0.518180 1.104749 -1.593056 3 1 0 1.150407 -0.482864 -2.162880 4 6 0 -0.703999 -0.567980 -1.115255 5 1 0 -0.803031 -1.629612 -1.258120 6 6 0 -1.555945 0.053922 -0.211894 7 1 0 -1.646434 1.123684 -0.237450 8 1 0 -2.454313 -0.451772 0.095571 9 6 0 -0.487839 -0.035812 1.493191 10 1 0 -0.517877 -1.104499 1.594381 11 1 0 -1.149521 0.483732 2.163698 12 6 0 0.704263 0.567977 1.115089 13 1 0 0.803235 1.629609 1.257993 14 6 0 1.555353 -0.054149 0.211211 15 1 0 1.645369 -1.123928 0.236600 16 1 0 2.453953 0.450901 -0.096715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073860 0.000000 3 H 1.075814 1.801368 0.000000 4 C 1.388663 2.126038 2.131568 0.000000 5 H 2.120505 3.055243 2.439168 1.075769 0.000000 6 C 2.412145 2.704412 3.379176 1.388754 2.120320 7 H 2.704520 2.554130 3.756407 2.126136 3.055116 8 H 3.379034 3.756319 4.253889 2.131479 2.438548 9 C 3.141870 3.440622 4.031198 2.670940 3.195193 10 H 3.441077 4.014218 4.157717 2.768506 2.914416 11 H 4.031046 4.156933 4.994322 3.472193 4.036721 12 C 2.669915 2.767092 3.471079 2.871940 3.568396 13 H 3.194239 2.912939 4.035522 3.568397 4.419664 14 C 2.012242 2.382048 2.446239 2.669870 3.194212 15 H 2.381993 3.095998 2.532480 2.766970 2.912828 16 H 2.446249 2.532542 2.615375 3.471052 4.035509 6 7 8 9 10 6 C 0.000000 7 H 1.073886 0.000000 8 H 1.075791 1.801564 0.000000 9 C 2.014006 2.383673 2.448140 0.000000 10 H 2.383728 3.097426 2.534220 1.073887 0.000000 11 H 2.448133 2.534161 2.618168 1.075792 1.801547 12 C 2.670895 2.768384 3.472162 1.388752 2.126152 13 H 3.195167 2.914308 4.036706 2.120335 3.055133 14 C 3.141795 3.440935 4.030993 2.412145 2.704566 15 H 3.440479 4.014032 4.156811 2.704366 2.554130 16 H 4.031146 4.157597 4.994283 3.379176 3.756441 11 12 13 14 15 11 H 0.000000 12 C 2.131477 0.000000 13 H 2.438564 1.075769 0.000000 14 C 3.379033 1.388665 2.120489 0.000000 15 H 3.756286 2.126021 3.055225 1.073860 0.000000 16 H 4.253889 2.131570 2.439151 1.075813 1.801386 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973288 -1.205593 -0.256961 2 1 0 -0.814652 -1.276529 -1.316668 3 1 0 -1.293594 -2.126545 0.197603 4 6 0 -1.409243 0.000448 0.275761 5 1 0 -1.803820 0.000676 1.276555 6 6 0 -0.973140 1.206552 -0.256935 7 1 0 -0.814766 1.277600 -1.316700 8 1 0 -1.293075 2.127344 0.198157 9 6 0 0.974209 1.205739 0.256927 10 1 0 0.815960 1.276986 1.316698 11 1 0 1.294915 2.126243 -0.198207 12 6 0 1.409242 -0.000752 -0.275761 13 1 0 1.803820 -0.000909 -1.276554 14 6 0 0.972219 -1.206406 0.256968 15 1 0 0.813457 -1.277143 1.316669 16 1 0 1.291756 -2.127644 -0.197553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5926911 4.0583194 2.4803208 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0629629830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd Year Comp\repeat(d)_chair_optfreq_frozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000013 0.004353 0.001027 Ang= 0.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619284553 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000350853 0.000691504 0.000183511 2 1 -0.000138511 0.000271775 -0.000562075 3 1 -0.000386803 -0.000115220 -0.000396571 4 6 -0.000997312 -0.001063034 -0.000987457 5 1 0.000054198 -0.000128188 0.000034078 6 6 0.000160679 0.000540431 0.000004081 7 1 -0.000402340 0.000244648 -0.000279321 8 1 -0.000186435 -0.000103396 -0.000457089 9 6 0.000055864 -0.000540048 -0.000141694 10 1 0.000074508 -0.000242218 0.000479636 11 1 0.000332512 0.000103419 0.000366176 12 6 0.000476368 0.001067951 0.001314272 13 1 -0.000009039 0.000127809 -0.000062417 14 6 -0.000023105 -0.000697025 -0.000387100 15 1 0.000448372 -0.000274001 0.000373035 16 1 0.000190192 0.000115594 0.000518936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314272 RMS 0.000472278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001460544 RMS 0.000327768 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04947 0.00832 0.01437 0.01977 0.02402 Eigenvalues --- 0.02482 0.03554 0.04527 0.06023 0.06161 Eigenvalues --- 0.06219 0.06406 0.07044 0.07096 0.07285 Eigenvalues --- 0.07744 0.08007 0.08016 0.08450 0.08551 Eigenvalues --- 0.09243 0.09590 0.11507 0.14510 0.14758 Eigenvalues --- 0.15117 0.16980 0.22075 0.36486 0.36487 Eigenvalues --- 0.36697 0.36697 0.36698 0.36701 0.36862 Eigenvalues --- 0.36863 0.36867 0.36870 0.44364 0.47944 Eigenvalues --- 0.48873 0.49005 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A6 A12 1 0.62035 -0.61571 0.11244 0.11233 -0.10942 A18 R14 R3 R6 R12 1 -0.10933 0.09062 0.09061 -0.08969 -0.08968 RFO step: Lambda0=2.499803910D-07 Lambda=-8.25624320D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00494393 RMS(Int)= 0.00000468 Iteration 2 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 R2 2.03299 0.00006 0.00000 0.00009 0.00009 2.03308 R3 2.62419 0.00067 0.00000 0.00070 0.00070 2.62490 R4 3.80259 0.00146 0.00000 0.01763 0.01763 3.82022 R5 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R6 2.62436 0.00036 0.00000 0.00055 0.00055 2.62492 R7 2.02935 0.00028 0.00000 0.00071 0.00071 2.03006 R8 2.03295 0.00007 0.00000 0.00012 0.00012 2.03307 R9 3.80592 0.00146 0.00000 0.01396 0.01396 3.81988 R10 2.02935 0.00028 0.00000 0.00071 0.00071 2.03006 R11 2.03295 0.00007 0.00000 0.00012 0.00012 2.03307 R12 2.62436 0.00036 0.00000 0.00056 0.00056 2.62492 R13 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R14 2.62420 0.00066 0.00000 0.00070 0.00070 2.62490 R15 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 R16 2.03299 0.00006 0.00000 0.00009 0.00009 2.03308 A1 1.98711 -0.00004 0.00000 -0.00071 -0.00072 1.98639 A2 2.07409 0.00005 0.00000 0.00075 0.00074 2.07483 A3 1.68020 0.00028 0.00000 0.00304 0.00304 1.68324 A4 2.08049 -0.00037 0.00000 -0.00346 -0.00347 2.07703 A5 1.75137 0.00030 0.00000 0.00316 0.00317 1.75454 A6 1.77818 0.00008 0.00000 0.00021 0.00021 1.77839 A7 2.06260 0.00013 0.00000 0.00027 0.00027 2.06287 A8 2.10428 -0.00036 0.00000 -0.00154 -0.00154 2.10273 A9 2.06217 0.00019 0.00000 0.00063 0.00063 2.06281 A10 2.07408 0.00009 0.00000 0.00088 0.00087 2.07495 A11 2.08024 -0.00036 0.00000 -0.00328 -0.00329 2.07696 A12 1.77768 0.00013 0.00000 0.00080 0.00080 1.77848 A13 1.98744 -0.00004 0.00000 -0.00092 -0.00093 1.98652 A14 1.68023 0.00018 0.00000 0.00278 0.00278 1.68302 A15 1.75175 0.00027 0.00000 0.00260 0.00260 1.75435 A16 1.68030 0.00018 0.00000 0.00274 0.00274 1.68304 A17 1.75174 0.00027 0.00000 0.00260 0.00260 1.75434 A18 1.77764 0.00013 0.00000 0.00085 0.00085 1.77849 A19 1.98741 -0.00004 0.00000 -0.00089 -0.00090 1.98651 A20 2.07411 0.00009 0.00000 0.00085 0.00084 2.07495 A21 2.08024 -0.00036 0.00000 -0.00328 -0.00328 2.07696 A22 2.06220 0.00019 0.00000 0.00060 0.00060 2.06280 A23 2.10428 -0.00036 0.00000 -0.00154 -0.00154 2.10273 A24 2.06257 0.00014 0.00000 0.00030 0.00030 2.06288 A25 1.77822 0.00008 0.00000 0.00016 0.00016 1.77839 A26 1.68014 0.00028 0.00000 0.00308 0.00308 1.68322 A27 1.75139 0.00031 0.00000 0.00317 0.00317 1.75455 A28 2.07406 0.00006 0.00000 0.00078 0.00078 2.07484 A29 2.08049 -0.00037 0.00000 -0.00347 -0.00347 2.07702 A30 1.98715 -0.00004 0.00000 -0.00074 -0.00075 1.98640 D1 2.87297 -0.00032 0.00000 -0.00271 -0.00271 2.87026 D2 -0.62244 -0.00042 0.00000 -0.00459 -0.00458 -0.62703 D3 0.31110 0.00035 0.00000 0.00388 0.00387 0.31497 D4 3.09887 0.00025 0.00000 0.00200 0.00200 3.10087 D5 -1.59374 0.00008 0.00000 0.00132 0.00132 -1.59242 D6 1.19403 -0.00002 0.00000 -0.00056 -0.00055 1.19348 D7 1.15804 -0.00014 0.00000 0.00081 0.00081 1.15885 D8 -3.00877 0.00002 0.00000 0.00265 0.00264 -3.00613 D9 -0.98947 0.00012 0.00000 0.00333 0.00333 -0.98613 D10 -3.10586 -0.00005 0.00000 0.00152 0.00152 -3.10434 D11 -0.98949 0.00012 0.00000 0.00335 0.00335 -0.98614 D12 1.02982 0.00021 0.00000 0.00404 0.00404 1.03386 D13 -0.95838 -0.00031 0.00000 -0.00098 -0.00098 -0.95936 D14 1.15799 -0.00014 0.00000 0.00085 0.00085 1.15884 D15 -3.10588 -0.00005 0.00000 0.00154 0.00154 -3.10434 D16 0.62274 0.00038 0.00000 0.00416 0.00416 0.62690 D17 -3.09832 -0.00021 0.00000 -0.00232 -0.00231 -3.10064 D18 -1.19346 0.00006 0.00000 0.00002 0.00002 -1.19345 D19 -2.87258 0.00027 0.00000 0.00221 0.00221 -2.87037 D20 -0.31046 -0.00031 0.00000 -0.00426 -0.00426 -0.31472 D21 1.59440 -0.00005 0.00000 -0.00193 -0.00193 1.59247 D22 -1.15870 0.00014 0.00000 -0.00038 -0.00037 -1.15908 D23 3.10478 0.00008 0.00000 -0.00070 -0.00070 3.10409 D24 0.95763 0.00033 0.00000 0.00159 0.00159 0.95922 D25 3.00819 -0.00005 0.00000 -0.00238 -0.00238 3.00581 D26 0.98849 -0.00011 0.00000 -0.00270 -0.00270 0.98579 D27 -1.15866 0.00014 0.00000 -0.00041 -0.00041 -1.15907 D28 0.98847 -0.00011 0.00000 -0.00268 -0.00268 0.98579 D29 -1.03123 -0.00017 0.00000 -0.00300 -0.00301 -1.03423 D30 3.10480 0.00008 0.00000 -0.00072 -0.00072 3.10409 D31 1.59441 -0.00005 0.00000 -0.00195 -0.00195 1.59247 D32 -1.19344 0.00005 0.00000 -0.00001 -0.00001 -1.19345 D33 -2.87251 0.00027 0.00000 0.00216 0.00216 -2.87035 D34 0.62282 0.00038 0.00000 0.00410 0.00410 0.62692 D35 -0.31041 -0.00032 0.00000 -0.00431 -0.00431 -0.31471 D36 -3.09826 -0.00021 0.00000 -0.00237 -0.00237 -3.10063 D37 1.19406 -0.00002 0.00000 -0.00058 -0.00058 1.19348 D38 -0.62236 -0.00042 0.00000 -0.00464 -0.00464 -0.62700 D39 3.09894 0.00025 0.00000 0.00195 0.00194 3.10088 D40 -1.59373 0.00007 0.00000 0.00130 0.00130 -1.59242 D41 2.87304 -0.00033 0.00000 -0.00276 -0.00276 2.87028 D42 0.31116 0.00034 0.00000 0.00383 0.00383 0.31498 Item Value Threshold Converged? Maximum Force 0.001461 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.014790 0.001800 NO RMS Displacement 0.004944 0.001200 NO Predicted change in Energy=-4.118078D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.485587 0.036422 -1.496199 2 1 0 0.515104 1.105240 -1.600260 3 1 0 1.144598 -0.483853 -2.168875 4 6 0 -0.706846 -0.568256 -1.119519 5 1 0 -0.805395 -1.630194 -1.261681 6 6 0 -1.557640 0.054465 -0.215186 7 1 0 -1.650605 1.124356 -0.242275 8 1 0 -2.456608 -0.452201 0.089126 9 6 0 -0.485615 -0.036344 1.496115 10 1 0 -0.515347 -1.105144 1.600151 11 1 0 -1.144698 0.484142 2.168547 12 6 0 0.706888 0.568255 1.119492 13 1 0 0.805423 1.630194 1.261664 14 6 0 1.557702 -0.054543 0.215247 15 1 0 1.650596 -1.124449 0.242541 16 1 0 2.456857 0.451911 -0.088889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074277 0.000000 3 H 1.075860 1.801334 0.000000 4 C 1.389035 2.127172 2.129817 0.000000 5 H 2.121141 3.056297 2.437123 1.075935 0.000000 6 C 2.411658 2.705333 3.377689 1.389046 2.121109 7 H 2.705409 2.556322 3.756499 2.127245 3.056324 8 H 3.377649 3.756423 4.250677 2.129778 2.436976 9 C 3.146819 3.448505 4.036089 2.678323 3.201259 10 H 3.448540 4.023712 4.164970 2.778764 2.924020 11 H 4.035919 4.164686 4.999112 3.480033 4.043762 12 C 2.678369 2.778882 3.480213 2.881575 3.576334 13 H 3.201283 2.924119 4.043864 3.576335 4.426301 14 C 2.021572 2.393360 2.457438 2.678373 3.201285 15 H 2.393342 3.107534 2.545845 2.778865 2.924099 16 H 2.457450 2.545876 2.631353 3.480224 4.043871 6 7 8 9 10 6 C 0.000000 7 H 1.074264 0.000000 8 H 1.075853 1.801388 0.000000 9 C 2.021394 2.392996 2.457106 0.000000 10 H 2.393014 3.107091 2.545196 1.074263 0.000000 11 H 2.457097 2.545168 2.630939 1.075854 1.801385 12 C 2.678326 2.778746 3.480042 1.389046 2.127242 13 H 3.201261 2.924001 4.043768 2.121106 3.056318 14 C 3.146826 3.448531 4.035929 2.411659 2.705412 15 H 3.448497 4.023692 4.164682 2.705331 2.556323 16 H 4.036100 4.164967 4.999124 3.377687 3.756498 11 12 13 14 15 11 H 0.000000 12 C 2.129780 0.000000 13 H 2.436974 1.075935 0.000000 14 C 3.377651 1.389036 2.121144 0.000000 15 H 3.756425 2.127175 3.056302 1.074277 0.000000 16 H 4.250677 2.129815 2.437125 1.075859 1.801336 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977628 -1.205846 -0.256688 2 1 0 -0.823744 -1.278091 -1.317430 3 1 0 -1.300494 -2.125396 0.199009 4 6 0 -1.413847 -0.000040 0.277320 5 1 0 -1.805975 -0.000041 1.279253 6 6 0 -0.977606 1.205813 -0.256593 7 1 0 -0.823574 1.278231 -1.317287 8 1 0 -1.300319 2.125281 0.199360 9 6 0 0.977560 1.205845 0.256594 10 1 0 0.823548 1.278260 1.317291 11 1 0 1.300231 2.125328 -0.199362 12 6 0 1.413846 0.000010 -0.277320 13 1 0 1.805975 0.000028 -1.279253 14 6 0 0.977673 -1.205814 0.256687 15 1 0 0.823770 -1.278063 1.317426 16 1 0 1.300584 -2.125349 -0.199007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5929975 4.0289036 2.4702849 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7341712252 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd Year Comp\repeat(d)_chair_optfreq_frozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000634 -0.000225 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320446 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206869 0.000147710 -0.000101826 2 1 0.000027781 -0.000014171 0.000082466 3 1 0.000052706 -0.000029217 -0.000095203 4 6 0.000192403 -0.000194699 0.000310940 5 1 0.000016804 0.000052857 0.000019390 6 6 -0.000159421 0.000142180 0.000162765 7 1 0.000046536 -0.000010070 0.000034932 8 1 -0.000125601 -0.000015370 -0.000004728 9 6 -0.000219215 -0.000139450 0.000075950 10 1 -0.000011870 0.000009321 -0.000058702 11 1 -0.000049272 0.000016988 0.000114990 12 6 -0.000192975 0.000194680 -0.000310372 13 1 -0.000010157 -0.000052936 -0.000023593 14 6 0.000177027 -0.000150511 -0.000140109 15 1 -0.000060981 0.000014914 -0.000059620 16 1 0.000109367 0.000027774 -0.000007280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310940 RMS 0.000122804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254913 RMS 0.000086872 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04951 0.00823 0.01441 0.01953 0.02403 Eigenvalues --- 0.02411 0.03558 0.04527 0.06035 0.06156 Eigenvalues --- 0.06174 0.06228 0.07042 0.07113 0.07297 Eigenvalues --- 0.07734 0.07998 0.08006 0.08359 0.08554 Eigenvalues --- 0.09252 0.10479 0.11522 0.14744 0.15105 Eigenvalues --- 0.15421 0.16975 0.22075 0.36486 0.36496 Eigenvalues --- 0.36697 0.36697 0.36698 0.36706 0.36862 Eigenvalues --- 0.36863 0.36867 0.36892 0.44395 0.47952 Eigenvalues --- 0.48873 0.48900 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A6 A12 1 0.62150 -0.61449 0.11352 0.11342 -0.10817 A18 R6 R12 R14 R3 1 -0.10809 -0.09087 -0.09086 0.08942 0.08941 RFO step: Lambda0=2.025850668D-10 Lambda=-4.01569138D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082804 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R2 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R3 2.62490 0.00025 0.00000 0.00050 0.00050 2.62540 R4 3.82022 -0.00025 0.00000 -0.00163 -0.00163 3.81859 R5 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R6 2.62492 0.00025 0.00000 0.00046 0.00046 2.62537 R7 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R8 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R9 3.81988 -0.00023 0.00000 -0.00125 -0.00125 3.81864 R10 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R11 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R12 2.62492 0.00025 0.00000 0.00046 0.00046 2.62537 R13 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R14 2.62490 0.00025 0.00000 0.00050 0.00050 2.62540 R15 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R16 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 A1 1.98639 0.00000 0.00000 0.00004 0.00004 1.98644 A2 2.07483 -0.00002 0.00000 0.00019 0.00019 2.07502 A3 1.68324 0.00001 0.00000 -0.00007 -0.00007 1.68316 A4 2.07703 0.00006 0.00000 0.00003 0.00003 2.07705 A5 1.75454 0.00001 0.00000 0.00048 0.00048 1.75502 A6 1.77839 -0.00007 0.00000 -0.00083 -0.00083 1.77756 A7 2.06287 -0.00005 0.00000 -0.00026 -0.00026 2.06262 A8 2.10273 0.00013 0.00000 0.00089 0.00089 2.10362 A9 2.06281 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A10 2.07495 -0.00003 0.00000 0.00007 0.00007 2.07502 A11 2.07696 0.00006 0.00000 0.00013 0.00013 2.07708 A12 1.77848 -0.00008 0.00000 -0.00096 -0.00096 1.77752 A13 1.98652 -0.00001 0.00000 -0.00005 -0.00005 1.98647 A14 1.68302 0.00003 0.00000 0.00012 0.00012 1.68314 A15 1.75435 0.00003 0.00000 0.00062 0.00062 1.75497 A16 1.68304 0.00003 0.00000 0.00011 0.00011 1.68315 A17 1.75434 0.00003 0.00000 0.00063 0.00063 1.75496 A18 1.77849 -0.00008 0.00000 -0.00097 -0.00096 1.77752 A19 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98647 A20 2.07495 -0.00003 0.00000 0.00007 0.00007 2.07502 A21 2.07696 0.00006 0.00000 0.00012 0.00013 2.07708 A22 2.06280 -0.00004 0.00000 -0.00021 -0.00021 2.06259 A23 2.10273 0.00013 0.00000 0.00089 0.00089 2.10362 A24 2.06288 -0.00005 0.00000 -0.00026 -0.00026 2.06261 A25 1.77839 -0.00007 0.00000 -0.00083 -0.00083 1.77756 A26 1.68322 0.00001 0.00000 -0.00006 -0.00006 1.68316 A27 1.75455 0.00001 0.00000 0.00047 0.00047 1.75502 A28 2.07484 -0.00002 0.00000 0.00019 0.00019 2.07502 A29 2.07702 0.00006 0.00000 0.00003 0.00003 2.07705 A30 1.98640 0.00000 0.00000 0.00004 0.00004 1.98644 D1 2.87026 0.00004 0.00000 0.00057 0.00057 2.87083 D2 -0.62703 0.00014 0.00000 0.00184 0.00184 -0.62519 D3 0.31497 -0.00002 0.00000 0.00008 0.00008 0.31505 D4 3.10087 0.00008 0.00000 0.00135 0.00135 3.10222 D5 -1.59242 -0.00001 0.00000 0.00004 0.00004 -1.59238 D6 1.19348 0.00009 0.00000 0.00130 0.00130 1.19478 D7 1.15885 0.00004 0.00000 0.00037 0.00037 1.15921 D8 -3.00613 0.00000 0.00000 0.00033 0.00033 -3.00580 D9 -0.98613 0.00000 0.00000 0.00046 0.00046 -0.98568 D10 -3.10434 0.00004 0.00000 0.00049 0.00049 -3.10385 D11 -0.98614 0.00000 0.00000 0.00046 0.00046 -0.98568 D12 1.03386 0.00000 0.00000 0.00058 0.00058 1.03445 D13 -0.95936 0.00008 0.00000 0.00040 0.00040 -0.95896 D14 1.15884 0.00004 0.00000 0.00037 0.00037 1.15921 D15 -3.10434 0.00004 0.00000 0.00049 0.00049 -3.10385 D16 0.62690 -0.00012 0.00000 -0.00182 -0.00182 0.62508 D17 -3.10064 -0.00009 0.00000 -0.00156 -0.00156 -3.10220 D18 -1.19345 -0.00009 0.00000 -0.00140 -0.00140 -1.19484 D19 -2.87037 -0.00002 0.00000 -0.00056 -0.00056 -2.87094 D20 -0.31472 0.00001 0.00000 -0.00031 -0.00031 -0.31503 D21 1.59247 0.00001 0.00000 -0.00014 -0.00014 1.59233 D22 -1.15908 -0.00004 0.00000 0.00003 0.00003 -1.15905 D23 3.10409 -0.00004 0.00000 -0.00009 -0.00009 3.10400 D24 0.95922 -0.00008 0.00000 -0.00011 -0.00011 0.95911 D25 3.00581 0.00001 0.00000 0.00017 0.00017 3.00598 D26 0.98579 0.00001 0.00000 0.00005 0.00005 0.98584 D27 -1.15907 -0.00004 0.00000 0.00003 0.00003 -1.15905 D28 0.98579 0.00001 0.00000 0.00005 0.00005 0.98584 D29 -1.03423 0.00000 0.00000 -0.00007 -0.00007 -1.03430 D30 3.10409 -0.00004 0.00000 -0.00009 -0.00009 3.10400 D31 1.59247 0.00001 0.00000 -0.00014 -0.00014 1.59233 D32 -1.19345 -0.00009 0.00000 -0.00139 -0.00139 -1.19484 D33 -2.87035 -0.00002 0.00000 -0.00058 -0.00058 -2.87093 D34 0.62692 -0.00012 0.00000 -0.00184 -0.00184 0.62508 D35 -0.31471 0.00001 0.00000 -0.00031 -0.00032 -0.31503 D36 -3.10063 -0.00009 0.00000 -0.00157 -0.00157 -3.10220 D37 1.19348 0.00009 0.00000 0.00130 0.00130 1.19478 D38 -0.62700 0.00013 0.00000 0.00182 0.00182 -0.62518 D39 3.10088 0.00008 0.00000 0.00134 0.00134 3.10222 D40 -1.59242 -0.00001 0.00000 0.00004 0.00004 -1.59238 D41 2.87028 0.00003 0.00000 0.00055 0.00055 2.87084 D42 0.31498 -0.00002 0.00000 0.00007 0.00007 0.31506 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.002831 0.001800 NO RMS Displacement 0.000828 0.001200 YES Predicted change in Energy=-2.008718D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.486266 0.036574 -1.496107 2 1 0 0.516070 1.105371 -1.600036 3 1 0 1.144845 -0.483929 -2.169256 4 6 0 -0.706138 -0.568078 -1.118309 5 1 0 -0.804554 -1.629994 -1.260183 6 6 0 -1.557906 0.054774 -0.214613 7 1 0 -1.650684 1.124666 -0.241576 8 1 0 -2.457325 -0.451833 0.088984 9 6 0 -0.486251 -0.036645 1.496109 10 1 0 -0.516024 -1.105449 1.599906 11 1 0 -1.144883 0.483782 2.169264 12 6 0 0.706105 0.568078 1.118330 13 1 0 0.804442 1.629994 1.260254 14 6 0 1.557911 -0.054703 0.214597 15 1 0 1.650822 -1.124589 0.241589 16 1 0 2.457303 0.451981 -0.088954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.076002 1.801456 0.000000 4 C 1.389302 2.127506 2.130190 0.000000 5 H 2.121160 3.056430 2.437218 1.075862 0.000000 6 C 2.412715 2.706386 3.378712 1.389288 2.121132 7 H 2.706353 2.557461 3.757461 2.127489 3.056411 8 H 3.378725 3.757492 4.251624 2.130194 2.437205 9 C 3.147143 3.448907 4.036761 2.676930 3.199567 10 H 3.448782 4.023999 4.165496 2.777338 2.922073 11 H 4.036779 4.165664 5.000207 3.479517 4.042892 12 C 2.676958 2.777464 3.479573 2.878860 3.573644 13 H 3.199648 2.922267 4.043029 3.573645 4.423685 14 C 2.020709 2.392509 2.457155 2.676959 3.199649 15 H 2.392504 3.106761 2.545315 2.777461 2.922263 16 H 2.457159 2.545324 2.631754 3.479577 4.043032 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076000 1.801468 0.000000 9 C 2.020735 2.392508 2.457136 0.000000 10 H 2.392512 3.106754 2.545339 1.074245 0.000000 11 H 2.457133 2.545331 2.631623 1.076001 1.801468 12 C 2.676932 2.777335 3.479520 1.389288 2.127489 13 H 3.199568 2.922070 4.042895 2.121132 3.056410 14 C 3.147145 3.448781 4.036782 2.412715 2.706354 15 H 3.448905 4.023995 4.165664 2.706385 2.557462 16 H 4.036764 4.165496 5.000211 3.378711 3.757461 11 12 13 14 15 11 H 0.000000 12 C 2.130194 0.000000 13 H 2.437206 1.075862 0.000000 14 C 3.378725 1.389303 2.121160 0.000000 15 H 3.757493 2.127506 3.056430 1.074251 0.000000 16 H 4.251624 2.130189 2.437217 1.076001 1.801456 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977201 -1.206374 -0.256654 2 1 0 -0.823166 -1.278794 -1.317336 3 1 0 -1.300694 -2.125809 0.199166 4 6 0 -1.412413 0.000004 0.277577 5 1 0 -1.804132 0.000047 1.279592 6 6 0 -0.977220 1.206341 -0.256725 7 1 0 -0.823087 1.278667 -1.317393 8 1 0 -1.300695 2.125816 0.199024 9 6 0 0.977196 1.206359 0.256725 10 1 0 0.823067 1.278683 1.317394 11 1 0 1.300650 2.125841 -0.199024 12 6 0 1.412413 0.000031 -0.277577 13 1 0 1.804132 0.000081 -1.279592 14 6 0 0.977225 -1.206356 0.256654 15 1 0 0.823187 -1.278779 1.317334 16 1 0 1.300740 -2.125783 -0.199165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895998 4.0335022 2.4711803 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7455484111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd Year Comp\repeat(d)_chair_optfreq_frozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000052 0.000004 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322327 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018738 -0.000000670 0.000058285 2 1 -0.000017396 -0.000005813 0.000021163 3 1 -0.000022361 0.000000560 -0.000008254 4 6 -0.000012754 -0.000022103 -0.000013695 5 1 0.000004243 0.000000775 0.000002847 6 6 0.000059681 -0.000005678 -0.000001092 7 1 0.000023108 -0.000003017 -0.000006074 8 1 0.000001408 0.000000767 -0.000025876 9 6 0.000026723 0.000004739 -0.000052808 10 1 0.000015413 0.000002786 -0.000018519 11 1 0.000024182 -0.000000990 0.000010085 12 6 0.000007081 0.000022169 0.000017294 13 1 -0.000000759 -0.000000803 -0.000005043 14 6 -0.000061240 0.000001530 -0.000008392 15 1 -0.000026308 0.000006095 0.000006693 16 1 -0.000002285 -0.000000347 0.000023385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061240 RMS 0.000021229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070906 RMS 0.000020333 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04951 0.00776 0.01186 0.02146 0.02402 Eigenvalues --- 0.02505 0.03558 0.04529 0.05128 0.06037 Eigenvalues --- 0.06167 0.06231 0.07047 0.07106 0.07314 Eigenvalues --- 0.07737 0.07992 0.08000 0.08349 0.08548 Eigenvalues --- 0.09248 0.10268 0.11517 0.14752 0.15111 Eigenvalues --- 0.16395 0.16976 0.22075 0.36486 0.36494 Eigenvalues --- 0.36697 0.36697 0.36698 0.36756 0.36862 Eigenvalues --- 0.36863 0.36867 0.36886 0.44386 0.47949 Eigenvalues --- 0.48873 0.49773 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A6 A12 1 0.62268 -0.61369 0.11193 0.11183 -0.11007 A18 R12 R6 R14 R3 1 -0.10998 -0.09093 -0.09093 0.08945 0.08945 RFO step: Lambda0=1.499707542D-09 Lambda=-3.31164309D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039799 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R2 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R3 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R4 3.81859 -0.00002 0.00000 -0.00028 -0.00028 3.81831 R5 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R6 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R7 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R9 3.81864 -0.00001 0.00000 -0.00048 -0.00048 3.81816 R10 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R11 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R12 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R13 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R14 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R15 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R16 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 A1 1.98644 0.00001 0.00000 0.00014 0.00014 1.98658 A2 2.07502 0.00001 0.00000 -0.00012 -0.00012 2.07490 A3 1.68316 -0.00001 0.00000 -0.00011 -0.00011 1.68305 A4 2.07705 -0.00003 0.00000 -0.00011 -0.00011 2.07694 A5 1.75502 0.00002 0.00000 0.00028 0.00028 1.75530 A6 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A7 2.06262 0.00001 0.00000 0.00025 0.00025 2.06286 A8 2.10362 -0.00003 0.00000 -0.00050 -0.00050 2.10312 A9 2.06259 0.00002 0.00000 0.00027 0.00027 2.06286 A10 2.07502 0.00001 0.00000 -0.00017 -0.00017 2.07485 A11 2.07708 -0.00003 0.00000 -0.00008 -0.00008 2.07701 A12 1.77752 0.00001 0.00000 -0.00002 -0.00002 1.77750 A13 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A14 1.68314 -0.00001 0.00000 -0.00003 -0.00003 1.68311 A15 1.75497 0.00002 0.00000 0.00031 0.00031 1.75528 A16 1.68315 -0.00001 0.00000 -0.00004 -0.00004 1.68311 A17 1.75496 0.00002 0.00000 0.00031 0.00031 1.75528 A18 1.77752 0.00001 0.00000 -0.00002 -0.00002 1.77750 A19 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A20 2.07502 0.00001 0.00000 -0.00017 -0.00017 2.07485 A21 2.07708 -0.00003 0.00000 -0.00008 -0.00008 2.07701 A22 2.06259 0.00002 0.00000 0.00027 0.00027 2.06286 A23 2.10362 -0.00003 0.00000 -0.00050 -0.00050 2.10312 A24 2.06261 0.00001 0.00000 0.00025 0.00025 2.06286 A25 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A26 1.68316 -0.00001 0.00000 -0.00011 -0.00011 1.68305 A27 1.75502 0.00001 0.00000 0.00028 0.00028 1.75530 A28 2.07502 0.00001 0.00000 -0.00012 -0.00012 2.07490 A29 2.07705 -0.00003 0.00000 -0.00011 -0.00011 2.07694 A30 1.98644 0.00001 0.00000 0.00014 0.00014 1.98658 D1 2.87083 0.00000 0.00000 0.00022 0.00022 2.87106 D2 -0.62519 0.00000 0.00000 0.00036 0.00036 -0.62483 D3 0.31505 0.00001 0.00000 0.00034 0.00034 0.31540 D4 3.10222 0.00001 0.00000 0.00048 0.00048 3.10269 D5 -1.59238 -0.00001 0.00000 0.00005 0.00005 -1.59233 D6 1.19478 -0.00001 0.00000 0.00018 0.00018 1.19496 D7 1.15921 -0.00002 0.00000 -0.00058 -0.00058 1.15863 D8 -3.00580 -0.00002 0.00000 -0.00075 -0.00075 -3.00655 D9 -0.98568 -0.00001 0.00000 -0.00056 -0.00056 -0.98624 D10 -3.10385 -0.00001 0.00000 -0.00040 -0.00040 -3.10425 D11 -0.98568 -0.00001 0.00000 -0.00056 -0.00056 -0.98624 D12 1.03445 0.00001 0.00000 -0.00038 -0.00038 1.03406 D13 -0.95896 -0.00003 0.00000 -0.00042 -0.00042 -0.95938 D14 1.15921 -0.00002 0.00000 -0.00058 -0.00058 1.15863 D15 -3.10385 -0.00001 0.00000 -0.00040 -0.00040 -3.10425 D16 0.62508 0.00000 0.00000 -0.00043 -0.00043 0.62465 D17 -3.10220 -0.00001 0.00000 -0.00065 -0.00065 -3.10285 D18 -1.19484 0.00001 0.00000 -0.00032 -0.00032 -1.19516 D19 -2.87094 0.00000 0.00000 -0.00031 -0.00031 -2.87124 D20 -0.31503 -0.00001 0.00000 -0.00052 -0.00052 -0.31556 D21 1.59233 0.00001 0.00000 -0.00019 -0.00019 1.59214 D22 -1.15905 0.00002 0.00000 0.00089 0.00089 -1.15815 D23 3.10400 0.00001 0.00000 0.00072 0.00072 3.10472 D24 0.95911 0.00003 0.00000 0.00069 0.00069 0.95980 D25 3.00598 0.00002 0.00000 0.00109 0.00109 3.00707 D26 0.98584 0.00001 0.00000 0.00092 0.00092 0.98676 D27 -1.15905 0.00002 0.00000 0.00089 0.00089 -1.15815 D28 0.98584 0.00001 0.00000 0.00092 0.00092 0.98676 D29 -1.03430 -0.00001 0.00000 0.00074 0.00074 -1.03355 D30 3.10400 0.00001 0.00000 0.00072 0.00072 3.10472 D31 1.59233 0.00001 0.00000 -0.00019 -0.00019 1.59214 D32 -1.19484 0.00001 0.00000 -0.00032 -0.00032 -1.19516 D33 -2.87093 0.00000 0.00000 -0.00031 -0.00031 -2.87124 D34 0.62508 0.00000 0.00000 -0.00044 -0.00044 0.62464 D35 -0.31503 -0.00001 0.00000 -0.00053 -0.00053 -0.31556 D36 -3.10220 -0.00001 0.00000 -0.00065 -0.00065 -3.10285 D37 1.19478 -0.00001 0.00000 0.00018 0.00018 1.19496 D38 -0.62518 0.00000 0.00000 0.00035 0.00035 -0.62483 D39 3.10222 0.00001 0.00000 0.00047 0.00047 3.10269 D40 -1.59238 -0.00001 0.00000 0.00005 0.00005 -1.59234 D41 2.87084 0.00000 0.00000 0.00022 0.00022 2.87105 D42 0.31506 0.00001 0.00000 0.00034 0.00034 0.31540 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001556 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-1.648365D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.0207 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,9) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8145 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.89 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.4382 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0064 -DE/DX = 0.0 ! ! A5 A(3,1,14) 100.555 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8468 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1791 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5288 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1777 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.8902 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.0081 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.8445 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8163 -DE/DX = 0.0 ! ! A14 A(7,6,9) 96.4369 -DE/DX = 0.0 ! ! A15 A(8,6,9) 100.5522 -DE/DX = 0.0 ! ! A16 A(6,9,10) 96.4371 -DE/DX = 0.0 ! ! A17 A(6,9,11) 100.552 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.8446 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8162 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8901 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.0081 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1777 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5288 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1791 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.8468 -DE/DX = 0.0 ! ! A26 A(1,14,15) 96.4379 -DE/DX = 0.0 ! ! A27 A(1,14,16) 100.5553 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8901 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.0063 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8145 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.4865 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8207 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0512 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7439 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -91.2367 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 68.4561 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 66.418 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -172.2197 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -56.4752 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -177.8375 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -56.4752 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 59.2694 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -54.9443 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 66.4179 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -177.8375 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 35.8143 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -177.743 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -68.4594 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -164.4926 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -18.05 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 91.2337 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -66.4085 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 177.8461 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 54.953 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 172.2301 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 56.4847 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -66.4084 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 56.4846 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -59.2608 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 177.8461 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 91.2337 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -68.4594 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -164.4923 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 35.8146 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -18.0498 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -177.7429 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 68.456 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -35.8204 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 177.7441 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -91.2368 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 164.4868 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 18.0513 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.486266 0.036574 -1.496107 2 1 0 0.516070 1.105371 -1.600036 3 1 0 1.144845 -0.483929 -2.169256 4 6 0 -0.706138 -0.568078 -1.118309 5 1 0 -0.804554 -1.629994 -1.260183 6 6 0 -1.557906 0.054774 -0.214613 7 1 0 -1.650684 1.124666 -0.241576 8 1 0 -2.457325 -0.451833 0.088984 9 6 0 -0.486251 -0.036645 1.496109 10 1 0 -0.516024 -1.105449 1.599906 11 1 0 -1.144883 0.483782 2.169264 12 6 0 0.706105 0.568078 1.118330 13 1 0 0.804442 1.629994 1.260254 14 6 0 1.557911 -0.054703 0.214597 15 1 0 1.650822 -1.124589 0.241589 16 1 0 2.457303 0.451981 -0.088954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.076002 1.801456 0.000000 4 C 1.389302 2.127506 2.130190 0.000000 5 H 2.121160 3.056430 2.437218 1.075862 0.000000 6 C 2.412715 2.706386 3.378712 1.389288 2.121132 7 H 2.706353 2.557461 3.757461 2.127489 3.056411 8 H 3.378725 3.757492 4.251624 2.130194 2.437205 9 C 3.147143 3.448907 4.036761 2.676930 3.199567 10 H 3.448782 4.023999 4.165496 2.777338 2.922073 11 H 4.036779 4.165664 5.000207 3.479517 4.042892 12 C 2.676958 2.777464 3.479573 2.878860 3.573644 13 H 3.199648 2.922267 4.043029 3.573645 4.423685 14 C 2.020709 2.392509 2.457155 2.676959 3.199649 15 H 2.392504 3.106761 2.545315 2.777461 2.922263 16 H 2.457159 2.545324 2.631754 3.479577 4.043032 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076000 1.801468 0.000000 9 C 2.020735 2.392508 2.457136 0.000000 10 H 2.392512 3.106754 2.545339 1.074245 0.000000 11 H 2.457133 2.545331 2.631623 1.076001 1.801468 12 C 2.676932 2.777335 3.479520 1.389288 2.127489 13 H 3.199568 2.922070 4.042895 2.121132 3.056410 14 C 3.147145 3.448781 4.036782 2.412715 2.706354 15 H 3.448905 4.023995 4.165664 2.706385 2.557462 16 H 4.036764 4.165496 5.000211 3.378711 3.757461 11 12 13 14 15 11 H 0.000000 12 C 2.130194 0.000000 13 H 2.437206 1.075862 0.000000 14 C 3.378725 1.389303 2.121160 0.000000 15 H 3.757493 2.127506 3.056430 1.074251 0.000000 16 H 4.251624 2.130189 2.437217 1.076001 1.801456 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977201 -1.206374 -0.256654 2 1 0 -0.823166 -1.278794 -1.317336 3 1 0 -1.300694 -2.125809 0.199166 4 6 0 -1.412413 0.000004 0.277577 5 1 0 -1.804132 0.000047 1.279592 6 6 0 -0.977220 1.206341 -0.256725 7 1 0 -0.823087 1.278667 -1.317393 8 1 0 -1.300695 2.125816 0.199024 9 6 0 0.977196 1.206359 0.256725 10 1 0 0.823067 1.278683 1.317394 11 1 0 1.300650 2.125841 -0.199024 12 6 0 1.412413 0.000031 -0.277577 13 1 0 1.804132 0.000081 -1.279592 14 6 0 0.977225 -1.206356 0.256654 15 1 0 0.823187 -1.278779 1.317334 16 1 0 1.300740 -2.125783 -0.199165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895998 4.0335022 2.4711803 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33706 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31540 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372925 0.397061 0.387630 0.438472 -0.042396 -0.112723 2 H 0.397061 0.474376 -0.024086 -0.049697 0.002274 0.000558 3 H 0.387630 -0.024086 0.471788 -0.044486 -0.002380 0.003382 4 C 0.438472 -0.049697 -0.044486 5.303585 0.407693 0.438493 5 H -0.042396 0.002274 -0.002380 0.407693 0.468774 -0.042400 6 C -0.112723 0.000558 0.003382 0.438493 -0.042400 5.372950 7 H 0.000558 0.001851 -0.000042 -0.049699 0.002274 0.397064 8 H 0.003382 -0.000042 -0.000062 -0.044485 -0.002379 0.387631 9 C -0.018448 0.000460 0.000187 -0.055776 0.000218 0.093317 10 H 0.000460 -0.000005 -0.000011 -0.006377 0.000397 -0.020978 11 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010549 12 C -0.055774 -0.006375 0.001084 -0.052703 0.000010 -0.055776 13 H 0.000219 0.000397 -0.000016 0.000010 0.000004 0.000218 14 C 0.093359 -0.020980 -0.010549 -0.055774 0.000219 -0.018448 15 H -0.020980 0.000957 -0.000563 -0.006375 0.000397 0.000460 16 H -0.010549 -0.000563 -0.000291 0.001084 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000558 0.003382 -0.018448 0.000460 0.000187 -0.055774 2 H 0.001851 -0.000042 0.000460 -0.000005 -0.000011 -0.006375 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001084 4 C -0.049699 -0.044485 -0.055776 -0.006377 0.001084 -0.052703 5 H 0.002274 -0.002379 0.000218 0.000397 -0.000016 0.000010 6 C 0.397064 0.387631 0.093317 -0.020978 -0.010549 -0.055776 7 H 0.474370 -0.024084 -0.020979 0.000957 -0.000563 -0.006377 8 H -0.024084 0.471777 -0.010549 -0.000563 -0.000291 0.001084 9 C -0.020979 -0.010549 5.372950 0.397064 0.387631 0.438493 10 H 0.000957 -0.000563 0.397064 0.474370 -0.024084 -0.049699 11 H -0.000563 -0.000291 0.387631 -0.024084 0.471778 -0.044485 12 C -0.006377 0.001084 0.438493 -0.049699 -0.044485 5.303585 13 H 0.000397 -0.000016 -0.042400 0.002274 -0.002379 0.407693 14 C 0.000460 0.000187 -0.112723 0.000558 0.003382 0.438471 15 H -0.000005 -0.000011 0.000558 0.001850 -0.000042 -0.049697 16 H -0.000011 0.000000 0.003382 -0.000042 -0.000062 -0.044487 13 14 15 16 1 C 0.000219 0.093359 -0.020980 -0.010549 2 H 0.000397 -0.020980 0.000957 -0.000563 3 H -0.000016 -0.010549 -0.000563 -0.000291 4 C 0.000010 -0.055774 -0.006375 0.001084 5 H 0.000004 0.000219 0.000397 -0.000016 6 C 0.000218 -0.018448 0.000460 0.000187 7 H 0.000397 0.000460 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042400 -0.112723 0.000558 0.003382 10 H 0.002274 0.000558 0.001850 -0.000042 11 H -0.002379 0.003382 -0.000042 -0.000062 12 C 0.407693 0.438471 -0.049697 -0.044487 13 H 0.468774 -0.042396 0.002274 -0.002380 14 C -0.042396 5.372925 0.397061 0.387630 15 H 0.002274 0.397061 0.474376 -0.024086 16 H -0.002380 0.387630 -0.024086 0.471787 Mulliken charges: 1 1 C -0.433384 2 H 0.223825 3 H 0.218416 4 C -0.225047 5 H 0.207327 6 C -0.433385 7 H 0.223828 8 H 0.218421 9 C -0.433386 10 H 0.223828 11 H 0.218421 12 C -0.225047 13 H 0.207327 14 C -0.433384 15 H 0.223825 16 H 0.218416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008856 4 C -0.017720 6 C 0.008864 9 C 0.008864 12 C -0.017720 14 C 0.008857 Electronic spatial extent (au): = 569.9635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3775 YY= -35.6387 ZZ= -36.8761 XY= -0.0001 XZ= -2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4134 YY= 3.3254 ZZ= 2.0880 XY= -0.0001 XZ= -2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6949 YYYY= -308.3044 ZZZZ= -86.4891 XXXY= -0.0007 XXXZ= -13.2316 YYYX= -0.0003 YYYZ= -0.0001 ZZZX= -2.6496 ZZZY= 0.0000 XXYY= -111.5103 XXZZ= -73.4662 YYZZ= -68.8257 XXYZ= 0.0000 YYXZ= -4.0258 ZZXY= 0.0000 N-N= 2.317455484111D+02 E-N=-1.001831103240D+03 KE= 2.312257459739D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RHF|3-21G|C6H10|AS12713|18-Nov-2015 |0||# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity in tegral=grid=ultrafine||opt_chair_TS_guess_(C)||0,1|C,0.4862655882,0.03 65738652,-1.4961068666|H,0.516069643,1.1053705633,-1.600036016|H,1.144 8453879,-0.4839287347,-2.1692556402|C,-0.7061380067,-0.5680780991,-1.1 183092696|H,-0.8045535882,-1.6299936084,-1.2601833732|C,-1.5579056799, 0.0547740617,-0.2146125388|H,-1.6506841317,1.1246655823,-0.2415755145| H,-2.4573248285,-0.4518332821,0.0889842884|C,-0.4862507136,-0.03664463 82,1.496109259|H,-0.51602365,-1.1054490861,1.5999063233|H,-1.144883458 9,0.4837815281,2.1692636282|C,0.7061054784,0.568078257,1.1183295564|H, 0.8044420016,1.6299943919,1.260253798|C,1.5579109229,-0.0547033852,0.2 145972589|H,1.6508218541,-1.1245886309,0.2415892266|H,2.4573031814,0.4 519812152,-0.0889541199||Version=EM64W-G09RevD.01|State=1-A|HF=-231.61 93223|RMSD=9.588e-009|RMSF=2.123e-005|Dipole=-0.0000413,0.0000005,0.00 00262|Quadrupole=0.5358642,1.9244805,-2.4603446,0.1169341,-3.0906097,0 .1942775|PG=C01 [X(C6H10)]||@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 18 16:00:31 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year Comp\repeat(d)_chair_optfreq_frozen.chk" ---------------------- opt_chair_TS_guess_(C) ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4862655882,0.0365738652,-1.4961068666 H,0,0.516069643,1.1053705633,-1.600036016 H,0,1.1448453879,-0.4839287347,-2.1692556402 C,0,-0.7061380067,-0.5680780991,-1.1183092696 H,0,-0.8045535882,-1.6299936084,-1.2601833732 C,0,-1.5579056799,0.0547740617,-0.2146125388 H,0,-1.6506841317,1.1246655823,-0.2415755145 H,0,-2.4573248285,-0.4518332821,0.0889842884 C,0,-0.4862507136,-0.0366446382,1.496109259 H,0,-0.51602365,-1.1054490861,1.5999063233 H,0,-1.1448834589,0.4837815281,2.1692636282 C,0,0.7061054784,0.568078257,1.1183295564 H,0,0.8044420016,1.6299943919,1.260253798 C,0,1.5579109229,-0.0547033852,0.2145972589 H,0,1.6508218541,-1.1245886309,0.2415892266 H,0,2.4573031814,0.4519812152,-0.0889541199 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.0207 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8145 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.89 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 96.4382 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.0064 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 100.555 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.8468 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1791 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.5288 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1777 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.8902 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.0081 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 101.8445 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8163 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 96.4369 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 100.5522 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 96.4371 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 100.552 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 101.8446 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8162 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8901 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 119.0081 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1777 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.5288 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1791 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 101.8468 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 96.4379 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 100.5553 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.8901 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 119.0063 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8145 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.4865 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8207 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 18.0512 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.7439 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -91.2367 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 68.4561 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) 66.418 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -172.2197 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -56.4752 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) -177.8375 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -56.4752 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 59.2694 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) -54.9443 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 66.4179 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -177.8375 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 35.8143 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -177.743 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) -68.4594 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -164.4926 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -18.05 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) 91.2337 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) -66.4085 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) 177.8461 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) 54.953 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 172.2301 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) 56.4847 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) -66.4084 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) 56.4846 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) -59.2608 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) 177.8461 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) 91.2337 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) -68.4594 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -164.4923 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 35.8146 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -18.0498 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -177.7429 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) 68.456 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -35.8204 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 177.7441 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) -91.2368 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 164.4868 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 18.0513 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.486266 0.036574 -1.496107 2 1 0 0.516070 1.105371 -1.600036 3 1 0 1.144845 -0.483929 -2.169256 4 6 0 -0.706138 -0.568078 -1.118309 5 1 0 -0.804554 -1.629994 -1.260183 6 6 0 -1.557906 0.054774 -0.214613 7 1 0 -1.650684 1.124666 -0.241576 8 1 0 -2.457325 -0.451833 0.088984 9 6 0 -0.486251 -0.036645 1.496109 10 1 0 -0.516024 -1.105449 1.599906 11 1 0 -1.144883 0.483782 2.169264 12 6 0 0.706105 0.568078 1.118330 13 1 0 0.804442 1.629994 1.260254 14 6 0 1.557911 -0.054703 0.214597 15 1 0 1.650822 -1.124589 0.241589 16 1 0 2.457303 0.451981 -0.088954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.076002 1.801456 0.000000 4 C 1.389302 2.127506 2.130190 0.000000 5 H 2.121160 3.056430 2.437218 1.075862 0.000000 6 C 2.412715 2.706386 3.378712 1.389288 2.121132 7 H 2.706353 2.557461 3.757461 2.127489 3.056411 8 H 3.378725 3.757492 4.251624 2.130194 2.437205 9 C 3.147143 3.448907 4.036761 2.676930 3.199567 10 H 3.448782 4.023999 4.165496 2.777338 2.922073 11 H 4.036779 4.165664 5.000207 3.479517 4.042892 12 C 2.676958 2.777464 3.479573 2.878860 3.573644 13 H 3.199648 2.922267 4.043029 3.573645 4.423685 14 C 2.020709 2.392509 2.457155 2.676959 3.199649 15 H 2.392504 3.106761 2.545315 2.777461 2.922263 16 H 2.457159 2.545324 2.631754 3.479577 4.043032 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076000 1.801468 0.000000 9 C 2.020735 2.392508 2.457136 0.000000 10 H 2.392512 3.106754 2.545339 1.074245 0.000000 11 H 2.457133 2.545331 2.631623 1.076001 1.801468 12 C 2.676932 2.777335 3.479520 1.389288 2.127489 13 H 3.199568 2.922070 4.042895 2.121132 3.056410 14 C 3.147145 3.448781 4.036782 2.412715 2.706354 15 H 3.448905 4.023995 4.165664 2.706385 2.557462 16 H 4.036764 4.165496 5.000211 3.378711 3.757461 11 12 13 14 15 11 H 0.000000 12 C 2.130194 0.000000 13 H 2.437206 1.075862 0.000000 14 C 3.378725 1.389303 2.121160 0.000000 15 H 3.757493 2.127506 3.056430 1.074251 0.000000 16 H 4.251624 2.130189 2.437217 1.076001 1.801456 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977201 -1.206374 -0.256654 2 1 0 -0.823166 -1.278794 -1.317336 3 1 0 -1.300694 -2.125809 0.199166 4 6 0 -1.412413 0.000004 0.277577 5 1 0 -1.804132 0.000047 1.279592 6 6 0 -0.977220 1.206341 -0.256725 7 1 0 -0.823087 1.278667 -1.317393 8 1 0 -1.300695 2.125816 0.199024 9 6 0 0.977196 1.206359 0.256725 10 1 0 0.823067 1.278683 1.317394 11 1 0 1.300650 2.125841 -0.199024 12 6 0 1.412413 0.000031 -0.277577 13 1 0 1.804132 0.000081 -1.279592 14 6 0 0.977225 -1.206356 0.256654 15 1 0 0.823187 -1.278779 1.317334 16 1 0 1.300740 -2.125783 -0.199165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895998 4.0335022 2.4711803 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7455484111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd Year Comp\repeat(d)_chair_optfreq_frozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322327 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.77D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.18D-12 7.37D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.17D-12 3.15D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.75D-14 7.85D-08. InvSVY: IOpt=1 It= 1 EMax= 6.92D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33706 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31540 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372925 0.397061 0.387630 0.438472 -0.042396 -0.112723 2 H 0.397061 0.474376 -0.024086 -0.049697 0.002274 0.000558 3 H 0.387630 -0.024086 0.471788 -0.044486 -0.002380 0.003382 4 C 0.438472 -0.049697 -0.044486 5.303585 0.407693 0.438493 5 H -0.042396 0.002274 -0.002380 0.407693 0.468774 -0.042400 6 C -0.112723 0.000558 0.003382 0.438493 -0.042400 5.372950 7 H 0.000558 0.001851 -0.000042 -0.049699 0.002274 0.397064 8 H 0.003382 -0.000042 -0.000062 -0.044485 -0.002379 0.387631 9 C -0.018448 0.000460 0.000187 -0.055776 0.000218 0.093317 10 H 0.000460 -0.000005 -0.000011 -0.006377 0.000397 -0.020978 11 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010549 12 C -0.055774 -0.006375 0.001084 -0.052703 0.000010 -0.055776 13 H 0.000219 0.000397 -0.000016 0.000010 0.000004 0.000218 14 C 0.093359 -0.020980 -0.010549 -0.055774 0.000219 -0.018448 15 H -0.020980 0.000957 -0.000563 -0.006375 0.000397 0.000460 16 H -0.010549 -0.000563 -0.000291 0.001084 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000558 0.003382 -0.018448 0.000460 0.000187 -0.055774 2 H 0.001851 -0.000042 0.000460 -0.000005 -0.000011 -0.006375 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001084 4 C -0.049699 -0.044485 -0.055776 -0.006377 0.001084 -0.052703 5 H 0.002274 -0.002379 0.000218 0.000397 -0.000016 0.000010 6 C 0.397064 0.387631 0.093317 -0.020978 -0.010549 -0.055776 7 H 0.474370 -0.024084 -0.020979 0.000957 -0.000563 -0.006377 8 H -0.024084 0.471777 -0.010549 -0.000563 -0.000291 0.001084 9 C -0.020979 -0.010549 5.372950 0.397064 0.387631 0.438493 10 H 0.000957 -0.000563 0.397064 0.474370 -0.024084 -0.049699 11 H -0.000563 -0.000291 0.387631 -0.024084 0.471778 -0.044485 12 C -0.006377 0.001084 0.438493 -0.049699 -0.044485 5.303585 13 H 0.000397 -0.000016 -0.042400 0.002274 -0.002379 0.407693 14 C 0.000460 0.000187 -0.112723 0.000558 0.003382 0.438471 15 H -0.000005 -0.000011 0.000558 0.001850 -0.000042 -0.049697 16 H -0.000011 0.000000 0.003382 -0.000042 -0.000062 -0.044487 13 14 15 16 1 C 0.000219 0.093359 -0.020980 -0.010549 2 H 0.000397 -0.020980 0.000957 -0.000563 3 H -0.000016 -0.010549 -0.000563 -0.000291 4 C 0.000010 -0.055774 -0.006375 0.001084 5 H 0.000004 0.000219 0.000397 -0.000016 6 C 0.000218 -0.018448 0.000460 0.000187 7 H 0.000397 0.000460 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042400 -0.112723 0.000558 0.003382 10 H 0.002274 0.000558 0.001850 -0.000042 11 H -0.002379 0.003382 -0.000042 -0.000062 12 C 0.407693 0.438471 -0.049697 -0.044487 13 H 0.468774 -0.042396 0.002274 -0.002380 14 C -0.042396 5.372925 0.397061 0.387630 15 H 0.002274 0.397061 0.474376 -0.024086 16 H -0.002380 0.387630 -0.024086 0.471787 Mulliken charges: 1 1 C -0.433384 2 H 0.223825 3 H 0.218416 4 C -0.225047 5 H 0.207327 6 C -0.433385 7 H 0.223828 8 H 0.218421 9 C -0.433386 10 H 0.223828 11 H 0.218421 12 C -0.225047 13 H 0.207327 14 C -0.433384 15 H 0.223825 16 H 0.218416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008856 4 C -0.017720 6 C 0.008864 9 C 0.008864 12 C -0.017720 14 C 0.008857 APT charges: 1 1 C 0.084236 2 H -0.009715 3 H 0.017987 4 C -0.212419 5 H 0.027392 6 C 0.084226 7 H -0.009709 8 H 0.018002 9 C 0.084224 10 H -0.009709 11 H 0.018002 12 C -0.212419 13 H 0.027392 14 C 0.084237 15 H -0.009715 16 H 0.017987 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092508 4 C -0.185026 6 C 0.092519 9 C 0.092517 12 C -0.185026 14 C 0.092509 Electronic spatial extent (au): = 569.9635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3775 YY= -35.6387 ZZ= -36.8761 XY= -0.0001 XZ= -2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4134 YY= 3.3254 ZZ= 2.0880 XY= -0.0001 XZ= -2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6949 YYYY= -308.3044 ZZZZ= -86.4891 XXXY= -0.0007 XXXZ= -13.2316 YYYX= -0.0003 YYYZ= -0.0001 ZZZX= -2.6496 ZZZY= 0.0000 XXYY= -111.5103 XXZZ= -73.4662 YYZZ= -68.8257 XXYZ= 0.0000 YYXZ= -4.0258 ZZXY= 0.0000 N-N= 2.317455484111D+02 E-N=-1.001831103269D+03 KE= 2.312257459771D+02 Exact polarizability: 64.156 0.000 70.958 -5.794 0.000 49.769 Approx polarizability: 63.856 0.000 69.210 -7.389 0.000 45.879 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8831 0.0011 0.0012 0.0013 2.1588 5.6510 Low frequencies --- 8.2434 209.6312 395.8924 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0399500 2.5534121 0.4529738 Diagonal vibrational hyperpolarizability: 0.0000227 -0.0064319 -0.0000094 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8831 209.6312 395.8924 Red. masses -- 9.8847 2.2192 6.7692 Frc consts -- 3.8958 0.0575 0.6251 IR Inten -- 5.8316 1.5757 0.0000 Raman Activ -- 0.0000 0.0000 16.9659 Depolar (P) -- 0.2431 0.3234 0.3829 Depolar (U) -- 0.3911 0.4887 0.5538 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 3 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 4 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 5 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 8 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 9 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 10 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 11 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 12 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 14 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 15 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 16 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.1664 421.9377 496.9464 Red. masses -- 4.3771 1.9979 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3644 0.0000 Raman Activ -- 17.2346 0.0000 3.8872 Depolar (P) -- 0.7500 0.7500 0.5427 Depolar (U) -- 0.8571 0.8571 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 3 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 8 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 9 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 10 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 11 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 15 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 7 8 9 A A A Frequencies -- 527.9403 574.7057 876.1787 Red. masses -- 1.5776 2.6357 1.6031 Frc consts -- 0.2591 0.5129 0.7251 IR Inten -- 1.2930 0.0000 171.5381 Raman Activ -- 0.0000 36.1814 0.0000 Depolar (P) -- 0.7500 0.7495 0.7405 Depolar (U) -- 0.8571 0.8568 0.8509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 2 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.14 -0.03 -0.03 3 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.36 -0.03 0.11 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.15 0.00 -0.02 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.33 0.00 0.18 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 7 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.14 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.36 0.03 0.11 9 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 -0.01 10 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.14 -0.03 -0.03 11 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.36 -0.03 0.11 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.02 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.33 0.00 0.18 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.14 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.36 0.03 0.11 10 11 12 A A A Frequencies -- 876.6080 905.2747 909.6229 Red. masses -- 1.3916 1.1817 1.1446 Frc consts -- 0.6300 0.5706 0.5580 IR Inten -- 0.0000 30.1258 0.0000 Raman Activ -- 9.7568 0.0000 0.7362 Depolar (P) -- 0.7226 0.3438 0.7500 Depolar (U) -- 0.8390 0.5116 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 2 1 0.14 0.06 0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 3 1 -0.31 -0.02 -0.16 -0.42 0.02 -0.17 0.21 0.11 0.25 4 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 6 6 -0.01 0.04 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 7 1 0.14 -0.06 0.04 0.18 0.03 0.05 0.29 -0.20 0.07 8 1 -0.31 0.02 -0.16 0.42 0.02 0.17 -0.21 0.11 -0.25 9 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 10 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 11 1 0.31 0.02 0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.25 12 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 1 0.42 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 15 1 -0.14 0.06 -0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 16 1 0.31 -0.02 0.16 0.42 0.02 0.17 0.21 -0.11 0.25 13 14 15 A A A Frequencies -- 1019.0857 1087.1320 1097.1591 Red. masses -- 1.2972 1.9481 1.2742 Frc consts -- 0.7938 1.3565 0.9037 IR Inten -- 3.5092 0.0000 38.4056 Raman Activ -- 0.0000 36.3238 0.0000 Depolar (P) -- 0.6887 0.1277 0.7500 Depolar (U) -- 0.8156 0.2266 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 2 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 3 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 0.11 0.14 0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 6 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 7 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 8 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 0.11 -0.14 0.20 9 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 10 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 11 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 0.11 0.14 0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 15 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 16 1 0.02 -0.15 0.23 0.14 -0.22 0.28 0.11 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.3655 1135.2426 1137.1430 Red. masses -- 1.0525 1.7014 1.0261 Frc consts -- 0.7604 1.2919 0.7817 IR Inten -- 0.0000 4.3475 2.7743 Raman Activ -- 3.5510 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.1678 Depolar (U) -- 0.8571 0.8571 0.2873 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.01 0.01 0.01 2 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 3 1 -0.26 0.16 0.10 -0.31 0.26 0.09 -0.24 0.12 0.06 4 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 6 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 7 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 8 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 9 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 10 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 11 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 -0.24 0.12 0.06 12 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 15 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 16 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.8671 1221.8358 1247.2821 Red. masses -- 1.2569 1.1708 1.2331 Frc consts -- 1.0048 1.0298 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9704 12.5494 7.7199 Depolar (P) -- 0.6643 0.0863 0.7500 Depolar (U) -- 0.7983 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 2 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 3 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 5 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 6 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 7 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 8 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 9 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 10 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 11 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 13 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 14 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 15 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 16 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 22 23 24 A A A Frequencies -- 1267.0319 1367.9146 1391.3987 Red. masses -- 1.3422 1.4600 1.8719 Frc consts -- 1.2695 1.6096 2.1351 IR Inten -- 6.2127 2.9451 0.0000 Raman Activ -- 0.0000 0.0000 23.8414 Depolar (P) -- 0.7500 0.5204 0.2107 Depolar (U) -- 0.8571 0.6846 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 2 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 3 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 8 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 9 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 10 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 11 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 16 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9863 1414.2533 1575.2775 Red. masses -- 1.3657 1.9616 1.4005 Frc consts -- 1.6042 2.3117 2.0476 IR Inten -- 0.0000 1.1725 4.9034 Raman Activ -- 26.1233 0.0005 0.0000 Depolar (P) -- 0.7500 0.7500 0.1584 Depolar (U) -- 0.8571 0.8571 0.2736 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 2 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 3 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 9 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 10 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 11 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 15 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9836 1677.7037 1679.4357 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8905 2.3745 2.0325 IR Inten -- 0.0000 0.1989 11.4854 Raman Activ -- 18.3046 0.0000 0.0000 Depolar (P) -- 0.7500 0.1794 0.7500 Depolar (U) -- 0.8571 0.3042 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 2 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 3 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 6 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 7 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 8 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 9 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 10 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 11 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 14 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 15 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 16 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.7074 1731.9568 3299.1170 Red. masses -- 1.2185 2.5156 1.0605 Frc consts -- 2.0279 4.4460 6.8005 IR Inten -- 0.0000 0.0000 18.9795 Raman Activ -- 18.7660 3.3480 0.0262 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 2 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 0.05 -0.01 -0.26 3 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 -0.11 -0.33 0.17 4 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 5 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 6 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 -0.03 0.01 7 1 -0.07 0.32 0.05 -0.04 0.32 0.06 0.04 0.01 -0.25 8 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.11 0.31 0.16 9 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 0.03 0.01 10 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.25 11 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.11 -0.31 0.16 12 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 13 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 -0.26 14 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 15 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 0.05 0.01 -0.26 16 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 -0.11 0.33 0.17 34 35 36 A A A Frequencies -- 3299.6208 3303.9071 3305.9897 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7923 6.8395 6.8071 IR Inten -- 0.0100 0.0011 42.1586 Raman Activ -- 48.6221 148.5424 0.0034 Depolar (P) -- 0.7500 0.2705 0.4230 Depolar (U) -- 0.8571 0.4258 0.5945 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 2 1 0.05 -0.01 -0.31 -0.04 0.01 0.23 -0.05 0.02 0.33 3 1 -0.11 -0.31 0.16 0.10 0.30 -0.15 0.11 0.31 -0.16 4 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.01 -0.14 0.00 0.36 0.00 0.00 0.00 6 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 -0.05 -0.01 0.33 -0.04 -0.01 0.23 0.06 0.02 -0.33 8 1 0.11 -0.33 -0.17 0.10 -0.29 -0.15 -0.11 0.31 0.16 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 1 -0.05 0.01 0.33 0.04 -0.01 -0.23 -0.06 0.02 0.33 11 1 0.11 0.33 -0.17 -0.10 -0.29 0.15 0.11 0.31 -0.16 12 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.14 0.00 -0.36 0.00 0.00 0.00 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.05 0.01 -0.31 0.04 0.01 -0.23 0.05 0.02 -0.33 16 1 -0.11 0.31 0.16 -0.10 0.30 0.15 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.7631 3319.3582 3372.4047 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0500 7.0341 7.4689 IR Inten -- 26.6181 0.0000 6.2195 Raman Activ -- 0.0000 320.6560 0.0020 Depolar (P) -- 0.7495 0.1409 0.5894 Depolar (U) -- 0.8568 0.2470 0.7417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 2 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 0.06 -0.03 -0.36 3 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 4 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 5 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 7 1 0.04 0.01 -0.21 0.04 0.02 -0.26 -0.06 -0.03 0.36 8 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 10 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 0.06 -0.03 -0.36 11 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 12 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 13 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 -0.06 -0.03 0.36 16 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3378.0249 3378.4052 3382.9182 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4885 7.4991 IR Inten -- 0.0001 0.0010 43.3145 Raman Activ -- 124.7365 93.3512 0.0020 Depolar (P) -- 0.6440 0.7500 0.7500 Depolar (U) -- 0.7834 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 2 1 0.06 -0.03 -0.35 -0.06 0.03 0.37 -0.06 0.03 0.36 3 1 0.09 0.28 -0.14 -0.09 -0.28 0.13 -0.09 -0.27 0.13 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 6 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 7 1 0.06 0.03 -0.35 0.06 0.03 -0.37 -0.06 -0.03 0.36 8 1 0.09 -0.28 -0.14 0.09 -0.28 -0.13 -0.09 0.27 0.13 9 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 10 1 -0.06 0.03 0.35 0.06 -0.03 -0.37 -0.06 0.03 0.36 11 1 -0.10 -0.29 0.14 0.09 0.28 -0.13 -0.09 -0.27 0.13 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.06 -0.03 0.34 -0.06 -0.03 0.38 -0.06 -0.03 0.36 16 1 -0.09 0.28 0.14 -0.10 0.28 0.13 -0.09 0.27 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.22409 447.43776 730.31546 X 0.99990 -0.00001 -0.01383 Y 0.00001 1.00000 0.00000 Z 0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22027 0.19358 0.11860 Rotational constants (GHZ): 4.58960 4.03350 2.47118 1 imaginary frequencies ignored. Zero-point vibrational energy 400696.2 (Joules/Mol) 95.76869 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.61 569.60 603.09 607.07 714.99 (Kelvin) 759.59 826.87 1260.62 1261.24 1302.49 1308.74 1466.24 1564.14 1578.57 1593.25 1633.36 1636.09 1675.98 1757.95 1794.56 1822.97 1968.12 2001.91 2031.53 2034.79 2266.47 2310.65 2413.84 2416.33 2418.16 2491.90 4746.69 4747.41 4753.58 4756.58 4772.08 4775.81 4852.13 4860.22 4860.77 4867.26 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124111 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461345 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.495211 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.889 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.818599D-57 -57.086929 -131.447511 Total V=0 0.129398D+14 13.111927 30.191327 Vib (Bot) 0.218266D-69 -69.661014 -160.400413 Vib (Bot) 1 0.947596D+00 -0.023377 -0.053827 Vib (Bot) 2 0.451564D+00 -0.345281 -0.795039 Vib (Bot) 3 0.419168D+00 -0.377612 -0.869483 Vib (Bot) 4 0.415533D+00 -0.381394 -0.878193 Vib (Bot) 5 0.331621D+00 -0.479358 -1.103762 Vib (Bot) 6 0.303511D+00 -0.517826 -1.192338 Vib (Bot) 7 0.266553D+00 -0.574217 -1.322183 Vib (V=0) 0.345018D+01 0.537841 1.238426 Vib (V=0) 1 0.157142D+01 0.196292 0.451979 Vib (V=0) 2 0.117373D+01 0.069568 0.160185 Vib (V=0) 3 0.115246D+01 0.061625 0.141897 Vib (V=0) 4 0.115013D+01 0.060747 0.139874 Vib (V=0) 5 0.109998D+01 0.041384 0.095289 Vib (V=0) 6 0.108491D+01 0.035393 0.081496 Vib (V=0) 7 0.106661D+01 0.028007 0.064488 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128318D+06 5.108288 11.762268 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018727 -0.000000668 0.000058292 2 1 -0.000017396 -0.000005812 0.000021161 3 1 -0.000022362 0.000000560 -0.000008255 4 6 -0.000012763 -0.000022103 -0.000013689 5 1 0.000004243 0.000000776 0.000002847 6 6 0.000059680 -0.000005681 -0.000001105 7 1 0.000023109 -0.000003017 -0.000006072 8 1 0.000001408 0.000000767 -0.000025875 9 6 0.000026733 0.000004742 -0.000052802 10 1 0.000015412 0.000002785 -0.000018521 11 1 0.000024182 -0.000000989 0.000010085 12 6 0.000007071 0.000022170 0.000017299 13 1 -0.000000758 -0.000000804 -0.000005042 14 6 -0.000061242 0.000001528 -0.000008405 15 1 -0.000026307 0.000006095 0.000006695 16 1 -0.000002284 -0.000000347 0.000023387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061242 RMS 0.000021229 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070912 RMS 0.000020333 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07446 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02070 0.02896 0.03080 0.04509 0.04662 Eigenvalues --- 0.04986 0.05228 0.06163 0.06299 0.06409 Eigenvalues --- 0.06665 0.06713 0.06837 0.07152 0.08318 Eigenvalues --- 0.08361 0.08699 0.10403 0.12716 0.13935 Eigenvalues --- 0.16256 0.17249 0.18075 0.36647 0.38830 Eigenvalues --- 0.38925 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39639 0.39716 0.39821 0.39822 0.47152 Eigenvalues --- 0.51464 0.54387 Eigenvectors required to have negative eigenvalues: R4 R9 R3 R14 R12 1 0.55170 -0.55168 -0.14749 -0.14749 0.14748 R6 D36 D17 D4 D39 1 0.14748 -0.11264 -0.11263 -0.11263 -0.11263 Angle between quadratic step and forces= 65.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037120 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R2 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R3 2.62540 -0.00007 0.00000 -0.00006 -0.00006 2.62534 R4 3.81859 -0.00002 0.00000 -0.00052 -0.00052 3.81806 R5 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R6 2.62537 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R7 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R9 3.81864 -0.00001 0.00000 -0.00057 -0.00057 3.81806 R10 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R11 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R12 2.62537 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R13 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R14 2.62540 -0.00007 0.00000 -0.00006 -0.00006 2.62534 R15 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R16 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 A1 1.98644 0.00001 0.00000 0.00008 0.00008 1.98651 A2 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A3 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68316 A4 2.07705 -0.00003 0.00000 0.00002 0.00002 2.07707 A5 1.75502 0.00002 0.00000 0.00027 0.00027 1.75528 A6 1.77756 0.00001 0.00000 0.00006 0.00006 1.77762 A7 2.06262 0.00001 0.00000 0.00021 0.00021 2.06283 A8 2.10362 -0.00003 0.00000 -0.00048 -0.00048 2.10314 A9 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A10 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A11 2.07708 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A12 1.77752 0.00001 0.00000 0.00010 0.00010 1.77762 A13 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A14 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A15 1.75497 0.00002 0.00000 0.00032 0.00032 1.75528 A16 1.68315 -0.00001 0.00000 0.00001 0.00001 1.68316 A17 1.75496 0.00002 0.00000 0.00032 0.00032 1.75528 A18 1.77752 0.00001 0.00000 0.00010 0.00010 1.77762 A19 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A20 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A21 2.07708 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A22 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A23 2.10362 -0.00003 0.00000 -0.00048 -0.00048 2.10314 A24 2.06261 0.00001 0.00000 0.00021 0.00021 2.06283 A25 1.77756 0.00001 0.00000 0.00006 0.00006 1.77762 A26 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68316 A27 1.75502 0.00001 0.00000 0.00026 0.00026 1.75528 A28 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A29 2.07705 -0.00003 0.00000 0.00002 0.00002 2.07707 A30 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 D1 2.87083 0.00000 0.00000 0.00020 0.00020 2.87103 D2 -0.62519 0.00000 0.00000 0.00016 0.00016 -0.62503 D3 0.31505 0.00001 0.00000 0.00051 0.00051 0.31556 D4 3.10222 0.00001 0.00000 0.00047 0.00047 3.10268 D5 -1.59238 -0.00001 0.00000 0.00014 0.00014 -1.59224 D6 1.19478 -0.00001 0.00000 0.00009 0.00009 1.19487 D7 1.15921 -0.00002 0.00000 -0.00082 -0.00082 1.15839 D8 -3.00580 -0.00002 0.00000 -0.00110 -0.00110 -3.00690 D9 -0.98568 -0.00001 0.00000 -0.00096 -0.00096 -0.98664 D10 -3.10385 -0.00001 0.00000 -0.00069 -0.00069 -3.10453 D11 -0.98568 -0.00001 0.00000 -0.00096 -0.00096 -0.98664 D12 1.03445 0.00001 0.00000 -0.00083 -0.00083 1.03362 D13 -0.95896 -0.00003 0.00000 -0.00054 -0.00054 -0.95950 D14 1.15921 -0.00002 0.00000 -0.00082 -0.00082 1.15839 D15 -3.10385 -0.00001 0.00000 -0.00068 -0.00068 -3.10453 D16 0.62508 0.00000 0.00000 -0.00005 -0.00005 0.62503 D17 -3.10220 -0.00001 0.00000 -0.00048 -0.00048 -3.10268 D18 -1.19484 0.00001 0.00000 -0.00003 -0.00003 -1.19487 D19 -2.87094 0.00000 0.00000 -0.00010 -0.00010 -2.87103 D20 -0.31503 -0.00001 0.00000 -0.00053 -0.00053 -0.31556 D21 1.59233 0.00001 0.00000 -0.00008 -0.00008 1.59224 D22 -1.15905 0.00002 0.00000 0.00065 0.00065 -1.15839 D23 3.10400 0.00001 0.00000 0.00053 0.00053 3.10453 D24 0.95911 0.00003 0.00000 0.00039 0.00039 0.95950 D25 3.00598 0.00002 0.00000 0.00092 0.00092 3.00690 D26 0.98584 0.00001 0.00000 0.00080 0.00080 0.98664 D27 -1.15905 0.00002 0.00000 0.00065 0.00065 -1.15839 D28 0.98584 0.00001 0.00000 0.00080 0.00080 0.98664 D29 -1.03430 -0.00001 0.00000 0.00068 0.00068 -1.03362 D30 3.10400 0.00001 0.00000 0.00053 0.00053 3.10453 D31 1.59233 0.00001 0.00000 -0.00008 -0.00008 1.59224 D32 -1.19484 0.00001 0.00000 -0.00003 -0.00003 -1.19487 D33 -2.87093 0.00000 0.00000 -0.00010 -0.00010 -2.87103 D34 0.62508 0.00000 0.00000 -0.00005 -0.00005 0.62503 D35 -0.31503 -0.00001 0.00000 -0.00054 -0.00054 -0.31556 D36 -3.10220 -0.00001 0.00000 -0.00049 -0.00049 -3.10268 D37 1.19478 -0.00001 0.00000 0.00009 0.00009 1.19487 D38 -0.62518 0.00000 0.00000 0.00015 0.00015 -0.62503 D39 3.10222 0.00001 0.00000 0.00046 0.00046 3.10268 D40 -1.59238 -0.00001 0.00000 0.00014 0.00014 -1.59224 D41 2.87084 0.00000 0.00000 0.00020 0.00020 2.87103 D42 0.31506 0.00001 0.00000 0.00051 0.00051 0.31556 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001390 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-1.503154D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.0207 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,9) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8145 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.89 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.4382 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0064 -DE/DX = 0.0 ! ! A5 A(3,1,14) 100.555 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8468 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1791 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5288 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1777 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.8902 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.0081 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.8445 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8163 -DE/DX = 0.0 ! ! A14 A(7,6,9) 96.4369 -DE/DX = 0.0 ! ! A15 A(8,6,9) 100.5522 -DE/DX = 0.0 ! ! A16 A(6,9,10) 96.4371 -DE/DX = 0.0 ! ! A17 A(6,9,11) 100.552 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.8446 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8162 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8901 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.0081 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1777 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5288 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1791 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.8468 -DE/DX = 0.0 ! ! A26 A(1,14,15) 96.4379 -DE/DX = 0.0 ! ! A27 A(1,14,16) 100.5553 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8901 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.0063 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8145 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.4865 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8207 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0512 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7439 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -91.2367 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 68.4561 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 66.418 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -172.2197 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -56.4752 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -177.8375 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -56.4752 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 59.2694 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -54.9443 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 66.4179 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -177.8375 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 35.8143 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -177.743 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -68.4594 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -164.4926 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -18.05 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 91.2337 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -66.4085 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 177.8461 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 54.953 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 172.2301 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 56.4847 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -66.4084 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 56.4846 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -59.2608 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 177.8461 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 91.2337 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -68.4594 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -164.4923 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 35.8146 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -18.0498 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -177.7429 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 68.456 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -35.8204 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 177.7441 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -91.2368 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 164.4868 -DE/DX = 0.0 ! ! 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LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 18 16:00:43 2015.